1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C28H35F2N5O3 — CID 10279916

IUPAC1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CCc2cn[nH]n2)c1
InChIInChI=1S/C28H35F2N5O3/c1-4-8-35(9-5-2)28(38)21-11-18(3)10-20(15-21)27(37)32-25(14-19-12-22(29)16-23(30)13-19)26(36)7-6-24-17-31-34-33-24/h10-13,15-17,25-26,36H,4-9,14H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyQJWFUZFAVOWDGV-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.99
Rot. Bonds13

About 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10279916) has the molecular formula C28H35F2N5O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10279916
Molecular FormulaC28H35F2N5O3
Molecular Weight527.62 g/mol
Exact Mass527.27
IUPAC Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CCc2cn[nH]n2)c1
InChIInChI=1S/C28H35F2N5O3/c1-4-8-35(9-5-2)28(38)21-11-18(3)10-20(15-21)27(37)32-25(14-19-12-22(29)16-23(30)13-19)26(36)7-6-24-17-31-34-33-24/h10-13,15-17,25-26,36H,4-9,14H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyQJWFUZFAVOWDGV-UHFFFAOYSA-N
XLogP3.99
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-[(2-methoxyacetyl)amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420815
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59067284
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,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium
CID 58715335
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-methylpentanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419410
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 21085225
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxybutan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609117
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58936486
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-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420474
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,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69421003

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10279916) is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CCc2cn[nH]n2)c1.
What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is QJWFUZFAVOWDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O3/c1-4-8-35(9-5-2)28(38)21-11-18(3)10-20(15-21)27(37)32-25(14-19-12-22(29)16-23(30)13-19)26(36)7-6-24-17-31-34-33-24/h10-13,15-17,25-26,36H,4-9,14H2,1-3H3,(H,32,37)(H,31,33,34).
What are the key properties of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 527.62 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10279916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).