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

C28H29Cl2N5O3 — CID 25165354

IUPAC6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)NCCO)cn1
InChIInChI=1S/C28H29Cl2N5O3/c1-28(38,26-9-5-21(16-33-26)27(37)32-10-13-36)18-34-11-12-35(24-8-2-19(15-31)14-23(24)30)25(17-34)20-3-6-22(29)7-4-20/h2-9,14,16,25,36,38H,10-13,17-18H2,1H3,(H,32,37)/t25-,28+/m0/s1
InChIKeyZDFAQFROSNQMEP-LBNVMWSVSA-N
MW554.48 g/mol
LogP3.75
Rot. Bonds8

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

6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 25165354) has the molecular formula C28H29Cl2N5O3 and a molecular weight of 554.48 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-(2-hydroxyethyl)pyridine-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-(2-hydroxyethyl)pyridine-3-carboxamide
PubChem CID25165354
Molecular FormulaC28H29Cl2N5O3
Molecular Weight554.48 g/mol
Exact Mass553.16
IUPAC Name6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)NCCO)cn1
InChIInChI=1S/C28H29Cl2N5O3/c1-28(38,26-9-5-21(16-33-26)27(37)32-10-13-36)18-34-11-12-35(24-8-2-19(15-31)14-23(24)30)25(17-34)20-3-6-22(29)7-4-20/h2-9,14,16,25,36,38H,10-13,17-18H2,1H3,(H,32,37)/t25-,28+/m0/s1
InChIKeyZDFAQFROSNQMEP-LBNVMWSVSA-N
XLogP3.75
TPSA112.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.48
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-(2-hydroxyethyl)pyridine-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-(2-hydroxyethyl)pyridine-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-(2-hydroxyethyl)pyridine-3-carboxamide (CID 25165354) is 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-(2-hydroxyethyl)pyridine-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-(2-hydroxyethyl)pyridine-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-(2-hydroxyethyl)pyridine-3-carboxamide is C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)NCCO)cn1.
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-(2-hydroxyethyl)pyridine-3-carboxamide?
The InChIKey is ZDFAQFROSNQMEP-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3/c1-28(38,26-9-5-21(16-33-26)27(37)32-10-13-36)18-34-11-12-35(24-8-2-19(15-31)14-23(24)30)25(17-34)20-3-6-22(29)7-4-20/h2-9,14,16,25,36,38H,10-13,17-18H2,1H3,(H,32,37)/t25-,28+/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-(2-hydroxyethyl)pyridine-3-carboxamide?
6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 554.48 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 25165354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).