6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide

C31H36Cl2N4O3 — CID 71038859

IUPAC6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide
SMILESC[C@@](O)(CN1CCN(c2ccc(CCCO)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)NC2CC2)cn1
InChIInChI=1S/C31H36Cl2N4O3/c1-31(40,29-13-7-23(18-34-29)30(39)35-25-10-11-25)20-36-14-15-37(28(19-36)22-5-8-24(32)9-6-22)27-12-4-21(3-2-16-38)17-26(27)33/h4-9,12-13,17-18,25,28,38,40H,2-3,10-11,14-16,19-20H2,1H3,(H,35,39)/t28-,31+/m0/s1
InChIKeyYEAPYJDSKFQUGT-QCENPCRXSA-N
MW583.56 g/mol
LogP4.98
Rot. Bonds10

About 6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide

6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide (PubChem CID 71038859) has the molecular formula C31H36Cl2N4O3 and a molecular weight of 583.56 g/mol. Its IUPAC name is 6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide
PubChem CID71038859
Molecular FormulaC31H36Cl2N4O3
Molecular Weight583.56 g/mol
Exact Mass582.22
IUPAC Name6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide
SMILESC[C@@](O)(CN1CCN(c2ccc(CCCO)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)NC2CC2)cn1
InChIInChI=1S/C31H36Cl2N4O3/c1-31(40,29-13-7-23(18-34-29)30(39)35-25-10-11-25)20-36-14-15-37(28(19-36)22-5-8-24(32)9-6-22)27-12-4-21(3-2-16-38)17-26(27)33/h4-9,12-13,17-18,25,28,38,40H,2-3,10-11,14-16,19-20H2,1H3,(H,35,39)/t28-,31+/m0/s1
InChIKeyYEAPYJDSKFQUGT-QCENPCRXSA-N
XLogP4.98
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.56
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide with MolForge

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Related Compounds

6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
CID 123389784
3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile
CID 25165342
(2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol
CID 123217103
5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123760799
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)propan-2-ol
CID 123654344
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol
CID 123600759
5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide
CID 25165547
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 123934677
[4-[[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]phenyl]methanol
CID 89446386
2-[2-(4-chlorophenyl)ethylamino]-N-cyclopropylpyrimidine-5-carboxamide
CID 109247312
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-(4-methoxypyrimidin-2-yl)propyl]piperazin-1-yl]benzonitrile
CID 123450997

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide?
The IUPAC name of 6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide (CID 71038859) is 6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide?
The canonical SMILES for 6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide is C[C@@](O)(CN1CCN(c2ccc(CCCO)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)NC2CC2)cn1.
What is the InChIKey of 6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide?
The InChIKey is YEAPYJDSKFQUGT-QCENPCRXSA-N. The full InChI is InChI=1S/C31H36Cl2N4O3/c1-31(40,29-13-7-23(18-34-29)30(39)35-25-10-11-25)20-36-14-15-37(28(19-36)22-5-8-24(32)9-6-22)27-12-4-21(3-2-16-38)17-26(27)33/h4-9,12-13,17-18,25,28,38,40H,2-3,10-11,14-16,19-20H2,1H3,(H,35,39)/t28-,31+/m0/s1.
What are the key properties of 6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide?
6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide has a molecular weight of 583.56 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-cyclopropylpyridine-3-carboxamide is sourced from PubChem (CID 71038859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).