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

C30H33Cl2N5O3 — CID 123458848

IUPACtert-butyl N-[4-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc([C@](C)(O)CN2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)ccn1
InChIInChI=1S/C30H33Cl2N5O3/c1-29(2,3)40-28(38)35-27-16-22(11-12-34-27)30(4,39)19-36-13-14-37(25-10-5-20(17-33)15-24(25)32)26(18-36)21-6-8-23(31)9-7-21/h5-12,15-16,26,39H,13-14,18-19H2,1-4H3,(H,34,35,38)/t26-,30+/m0/s1
InChIKeyWBQKDCSZOWWAGO-FREGXXQWSA-N
MW582.53 g/mol
LogP6.38
Rot. Bonds6

About 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

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 (PubChem CID 123458848) has the molecular formula C30H33Cl2N5O3 and a molecular weight of 582.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[4-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-2-pyridinyl]carbamate
PubChem CID123458848
Molecular FormulaC30H33Cl2N5O3
Molecular Weight582.53 g/mol
Exact Mass581.20
IUPAC Nametert-butyl N-[4-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc([C@](C)(O)CN2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)ccn1
InChIInChI=1S/C30H33Cl2N5O3/c1-29(2,3)40-28(38)35-27-16-22(11-12-34-27)30(4,39)19-36-13-14-37(25-10-5-20(17-33)15-24(25)32)26(18-36)21-6-8-23(31)9-7-21/h5-12,15-16,26,39H,13-14,18-19H2,1-4H3,(H,34,35,38)/t26-,30+/m0/s1
InChIKeyWBQKDCSZOWWAGO-FREGXXQWSA-N
XLogP6.38
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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)-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
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-(4-methoxypyrimidin-2-yl)propyl]piperazin-1-yl]benzonitrile
CID 123450997
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-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123226384
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-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile
CID 147428125
4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123678697
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)propan-2-ol
CID 123654344
3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 123433878
N-[2-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 25164952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1cc([C@](C)(O)CN2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)ccn1.
What is the InChIKey of 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?
The InChIKey is WBQKDCSZOWWAGO-FREGXXQWSA-N. The full InChI is InChI=1S/C30H33Cl2N5O3/c1-29(2,3)40-28(38)35-27-16-22(11-12-34-27)30(4,39)19-36-13-14-37(25-10-5-20(17-33)15-24(25)32)26(18-36)21-6-8-23(31)9-7-21/h5-12,15-16,26,39H,13-14,18-19H2,1-4H3,(H,34,35,38)/t26-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 582.53 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123458848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).