3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile

C30H31Cl2N5O2 — CID 25165154

IUPAC3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)N2CCCC2)cn1
InChIInChI=1S/C30H31Cl2N5O2/c1-30(39,28-11-7-23(18-34-28)29(38)36-12-2-3-13-36)20-35-14-15-37(26-10-4-21(17-33)16-25(26)32)27(19-35)22-5-8-24(31)9-6-22/h4-11,16,18,27,39H,2-3,12-15,19-20H2,1H3/t27-,30+/m0/s1
InChIKeyOOMCOABCDYUGGY-BHBYDHKZSA-N
MW564.52 g/mol
LogP5.27
Rot. Bonds6

About 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile (PubChem CID 25165154) has the molecular formula C30H31Cl2N5O2 and a molecular weight of 564.52 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile
PubChem CID25165154
Molecular FormulaC30H31Cl2N5O2
Molecular Weight564.52 g/mol
Exact Mass563.19
IUPAC Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)N2CCCC2)cn1
InChIInChI=1S/C30H31Cl2N5O2/c1-30(39,28-11-7-23(18-34-28)29(38)36-12-2-3-13-36)20-35-14-15-37(26-10-4-21(17-33)16-25(26)32)27(19-35)22-5-8-24(31)9-6-22/h4-11,16,18,27,39H,2-3,12-15,19-20H2,1H3/t27-,30+/m0/s1
InChIKeyOOMCOABCDYUGGY-BHBYDHKZSA-N
XLogP5.27
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile (CID 25165154) is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile is C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)N2CCCC2)cn1.
What is the InChIKey of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile?
The InChIKey is OOMCOABCDYUGGY-BHBYDHKZSA-N. The full InChI is InChI=1S/C30H31Cl2N5O2/c1-30(39,28-11-7-23(18-34-28)29(38)36-12-2-3-13-36)20-35-14-15-37(26-10-4-21(17-33)16-25(26)32)27(19-35)22-5-8-24(31)9-6-22/h4-11,16,18,27,39H,2-3,12-15,19-20H2,1H3/t27-,30+/m0/s1.
What are the key properties of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile?
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile has a molecular weight of 564.52 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 25165154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).