(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

C60H56ClF4N5O3 — CID 157335286

IUPAC(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
SMILESO=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
InChIInChI=1S/C32H31F2N3O2.C28H25ClF2N2O/c33-26-16-25(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/h1-6,8-11,13-14,16-17,19-20,30,32,39H,7,12,15,18,21-22H2;1-14,16-17,27-28,34H,15,18-19H2/t30-,32+;27-,28+/m00/s1
InChIKeyBFTPNWBTMMHOAB-KMYZXCOASA-N
MW1006.59 g/mol
LogP12.19
Rot. Bonds19

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

(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 (PubChem CID 157335286) has the molecular formula C60H56ClF4N5O3 and a molecular weight of 1006.59 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.

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
PubChem CID157335286
Molecular FormulaC60H56ClF4N5O3
Molecular Weight1006.59 g/mol
Exact Mass1005.40
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
SMILESO=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
InChIInChI=1S/C32H31F2N3O2.C28H25ClF2N2O/c33-26-16-25(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/h1-6,8-11,13-14,16-17,19-20,30,32,39H,7,12,15,18,21-22H2;1-14,16-17,27-28,34H,15,18-19H2/t30-,32+;27-,28+/m00/s1
InChIKeyBFTPNWBTMMHOAB-KMYZXCOASA-N
XLogP12.19
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.59
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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?
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 (CID 157335286) 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.
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?
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 is 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?
The InChIKey is BFTPNWBTMMHOAB-KMYZXCOASA-N. The full InChI is InChI=1S/C32H31F2N3O2.C28H25ClF2N2O/c33-26-16-25(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/h1-6,8-11,13-14,16-17,19-20,30,32,39H,7,12,15,18,21-22H2;1-14,16-17,27-28,34H,15,18-19H2/t30-,32+;27-,28+/m00/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?
(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 has a molecular weight of 1006.59 g/mol, XLogP of 12.19, 19 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 157335286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).