6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide

C29H31Cl2N5O2 — CID 25165157

IUPAC6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide
SMILESCCCNC(=O)c1ccc([C@](C)(O)CN2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1
InChIInChI=1S/C29H31Cl2N5O2/c1-3-12-33-28(37)22-7-11-27(34-17-22)29(2,38)19-35-13-14-36(25-10-4-20(16-32)15-24(25)31)26(18-35)21-5-8-23(30)9-6-21/h4-11,15,17,26,38H,3,12-14,18-19H2,1-2H3,(H,33,37)/t26-,29+/m0/s1
InChIKeyHEAMQJAGGROLSF-LITSAYRRSA-N
MW552.51 g/mol
LogP5.17
Rot. Bonds8

About 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide

6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide (PubChem CID 25165157) has the molecular formula C29H31Cl2N5O2 and a molecular weight of 552.51 g/mol. Its IUPAC name is 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide
PubChem CID25165157
Molecular FormulaC29H31Cl2N5O2
Molecular Weight552.51 g/mol
Exact Mass551.19
IUPAC Name6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide
SMILESCCCNC(=O)c1ccc([C@](C)(O)CN2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1
InChIInChI=1S/C29H31Cl2N5O2/c1-3-12-33-28(37)22-7-11-27(34-17-22)29(2,38)19-35-13-14-36(25-10-4-20(16-32)15-24(25)31)26(18-35)21-5-8-23(30)9-6-21/h4-11,15,17,26,38H,3,12-14,18-19H2,1-2H3,(H,33,37)/t26-,29+/m0/s1
InChIKeyHEAMQJAGGROLSF-LITSAYRRSA-N
XLogP5.17
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide?
The IUPAC name of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide (CID 25165157) is 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide?
The canonical SMILES for 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide is CCCNC(=O)c1ccc([C@](C)(O)CN2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1.
What is the InChIKey of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide?
The InChIKey is HEAMQJAGGROLSF-LITSAYRRSA-N. The full InChI is InChI=1S/C29H31Cl2N5O2/c1-3-12-33-28(37)22-7-11-27(34-17-22)29(2,38)19-35-13-14-36(25-10-4-20(16-32)15-24(25)31)26(18-35)21-5-8-23(30)9-6-21/h4-11,15,17,26,38H,3,12-14,18-19H2,1-2H3,(H,33,37)/t26-,29+/m0/s1.
What are the key properties of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide?
6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide has a molecular weight of 552.51 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 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-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide is sourced from PubChem (CID 25165157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).