(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C93H100ClF6N9O7 — CID 162145523

About (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-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;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 162145523) has the molecular formula C93H100ClF6N9O7 and a molecular weight of 1605.32 g/mol. Its IUPAC name is (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 162145523
• Molecular Formula: C93H100ClF6N9O7
• Molecular Weight: 1605.32 g/mol
• Exact Mass: 1603.73
• IUPAC Name: (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)C2C[C@@H](N3CCCC3=O)CCN2)c1.O=C1CCCN1c1ccnc([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)c1.O[C@H](c1cc(Cl)ccn1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C33H44F2N4O4.C32H31F2N3O2.C28H25ClF2N2O/c1-4-10-38(11-5-2)33(43)24-14-21(3)13-23(18-24)32(42)37-29(17-22-15-25(34)19-26(35)16-22)31(41)28-20-27(8-9-36-28)39-12-6-7-30(39)40;33-26-16-25(17-27(34)19-26)18-30(32(39)29-20-28(13-14-35-29)37-15-7-12-31(37)38)36(21-23-8-3-1-4-9-23)22-24-10-5-2-6-11-24;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/h13-16,18-19,27-29,31,36,41H,4-12,17,20H2,1-3H3,(H,37,42);1-6,8-11,13-14,16-17,19-20,30,32,39H,7,12,15,18,21-22H2;1-14,16-17,27-28,34H,15,18-19H2/t27-,28?,29?,31+;30-,32+;27-,28+/m000/s1
• InChIKey: ZKMPQZJNHZRQDS-AYALMEFESA-N
• XLogP: 16.17
• TPSA: 195.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.32
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 162145523) is (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-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@H](O)C2C[C@@H](N3CCCC3=O)CCN2)c1.O=C1CCCN1c1ccnc([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)c1.O[C@H](c1cc(Cl)ccn1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is ZKMPQZJNHZRQDS-AYALMEFESA-N. The full InChI is InChI=1S/C33H44F2N4O4.C32H31F2N3O2.C28H25ClF2N2O/c1-4-10-38(11-5-2)33(43)24-14-21(3)13-23(18-24)32(42)37-29(17-22-15-25(34)19-26(35)16-22)31(41)28-20-27(8-9-36-28)39-12-6-7-30(39)40;33-26-16-25(17-27(34)19-26)18-30(32(39)29-20-28(13-14-35-29)37-15-7-12-31(37)38)36(21-23-8-3-1-4-9-23)22-24-10-5-2-6-11-24;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/h13-16,18-19,27-29,31,36,41H,4-12,17,20H2,1-3H3,(H,37,42);1-6,8-11,13-14,16-17,19-20,30,32,39H,7,12,15,18,21-22H2;1-14,16-17,27-28,34H,15,18-19H2/t27-,28?,29?,31+;30-,32+;27-,28+/m000/s1.

What are the key properties of (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-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;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 1605.32 g/mol, XLogP of 16.17, 31 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;1-[2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-pyridinyl]pyrrolidin-2-one;1-N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(2-oxopyrrolidin-1-yl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 162145523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).