1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal

C87H91ClF6N6O5 — CID 159082968

IUPAC1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Cc3ccccc3)CCN2)c1.O=C[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.O[C@H](c1cc(Cl)ccn1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H45F2N3O3.C28H25ClF2N2O.C23H21F2NO/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25;29-23-11-12-32-26(16-23)28(34)27(15-22-13-24(30)17-25(31)14-22)33(18-20-7-3-1-4-8-20)19-21-9-5-2-6-10-21;24-21-11-20(12-22(25)14-21)13-23(17-27)26(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43);1-14,16-17,27-28,34H,15,18-19H2;1-12,14,17,23H,13,15-16H2/t26-,32-,33+,34-;27-,28+;23-/m100/s1
InChIKeyKBBXQVJRRHPXJC-FZWBFJHYSA-N
MW1450.16 g/mol
LogP16.99
Rot. Bonds30

About 1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal

1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal (PubChem CID 159082968) has the molecular formula C87H91ClF6N6O5 and a molecular weight of 1450.16 g/mol. Its IUPAC name is 1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal.

Molecular Properties

Compound Name1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal
PubChem CID159082968
Molecular FormulaC87H91ClF6N6O5
Molecular Weight1450.16 g/mol
Exact Mass1448.66
IUPAC Name1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Cc3ccccc3)CCN2)c1.O=C[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.O[C@H](c1cc(Cl)ccn1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H45F2N3O3.C28H25ClF2N2O.C23H21F2NO/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25;29-23-11-12-32-26(16-23)28(34)27(15-22-13-24(30)17-25(31)14-22)33(18-20-7-3-1-4-8-20)19-21-9-5-2-6-10-21;24-21-11-20(12-22(25)14-21)13-23(17-27)26(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43);1-14,16-17,27-28,34H,15,18-19H2;1-12,14,17,23H,13,15-16H2/t26-,32-,33+,34-;27-,28+;23-/m100/s1
InChIKeyKBBXQVJRRHPXJC-FZWBFJHYSA-N
XLogP16.99
TPSA138.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.16
LogP ≤ 516.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal with MolForge

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Related Compounds

1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 143004861
1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclohexylmethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,6S)-6-methylpiperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(6R)-6-methylpiperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 158355206
(1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 158729632
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44586541
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(4-phenylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69421987
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167936
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802768
1-N-[1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70879224
1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70920742
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(2-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 46888932
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609002

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal?
The IUPAC name of 1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal (CID 159082968) is 1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal.
What is the SMILES notation for 1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal?
The canonical SMILES for 1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Cc3ccccc3)CCN2)c1.O=C[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.O[C@H](c1cc(Cl)ccn1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal?
The InChIKey is KBBXQVJRRHPXJC-FZWBFJHYSA-N. The full InChI is InChI=1S/C36H45F2N3O3.C28H25ClF2N2O.C23H21F2NO/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25;29-23-11-12-32-26(16-23)28(34)27(15-22-13-24(30)17-25(31)14-22)33(18-20-7-3-1-4-8-20)19-21-9-5-2-6-10-21;24-21-11-20(12-22(25)14-21)13-23(17-27)26(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43);1-14,16-17,27-28,34H,15,18-19H2;1-12,14,17,23H,13,15-16H2/t26-,32-,33+,34-;27-,28+;23-/m100/s1.
What are the key properties of 1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal?
1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal has a molecular weight of 1450.16 g/mol, XLogP of 16.99, 30 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R,2S)-1-[(2R,4S)-4-benzylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal is sourced from PubChem (CID 159082968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).