3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile

C27H29ClN4O — CID 147428125

IUPAC3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile
SMILESCc1cccc([C@@H]2CN(C[C@@](C)(O)c3ccc(C)nc3)CCN2c2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C27H29ClN4O/c1-19-5-4-6-22(13-19)26-17-31(18-27(3,33)23-9-7-20(2)30-16-23)11-12-32(26)25-10-8-21(15-29)14-24(25)28/h4-10,13-14,16,26,33H,11-12,17-18H2,1-3H3/t26-,27+/m0/s1
InChIKeyDTUKEFXFBZRMOH-RRPNLBNLSA-N
MW461.01 g/mol
LogP4.99
Rot. Bonds5

About 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile

3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile (PubChem CID 147428125) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile
PubChem CID147428125
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile
SMILESCc1cccc([C@@H]2CN(C[C@@](C)(O)c3ccc(C)nc3)CCN2c2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C27H29ClN4O/c1-19-5-4-6-22(13-19)26-17-31(18-27(3,33)23-9-7-20(2)30-16-23)11-12-32(26)25-10-8-21(15-29)14-24(25)28/h4-10,13-14,16,26,33H,11-12,17-18H2,1-3H3/t26-,27+/m0/s1
InChIKeyDTUKEFXFBZRMOH-RRPNLBNLSA-N
XLogP4.99
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 123433878
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile
CID 123363283
3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile
CID 25165342
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123896933
4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 25166527
6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
CID 123389784
4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123226384
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-(4-methoxypyrimidin-2-yl)propyl]piperazin-1-yl]benzonitrile
CID 123450997
tert-butyl N-[4-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-2-pyridinyl]carbamate
CID 123458848
4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123678697

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile (CID 147428125) is 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile is Cc1cccc([C@@H]2CN(C[C@@](C)(O)c3ccc(C)nc3)CCN2c2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile?
The InChIKey is DTUKEFXFBZRMOH-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H29ClN4O/c1-19-5-4-6-22(13-19)26-17-31(18-27(3,33)23-9-7-20(2)30-16-23)11-12-32(26)25-10-8-21(15-29)14-24(25)28/h4-10,13-14,16,26,33H,11-12,17-18H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile?
3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile has a molecular weight of 461.01 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 147428125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).