[(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid

C30H36ClN5O4 — CID 68990891

IUPAC[(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
SMILESCc1ccc(OCC[C@@H]2CNCCN2C(=O)c2ncn([C@H]3CCCC[C@@H]3NC(=O)O)c2-c2ccccc2)cc1Cl
InChIInChI=1S/C30H36ClN5O4/c1-20-11-12-23(17-24(20)31)40-16-13-22-18-32-14-15-35(22)29(37)27-28(21-7-3-2-4-8-21)36(19-33-27)26-10-6-5-9-25(26)34-30(38)39/h2-4,7-8,11-12,17,19,22,25-26,32,34H,5-6,9-10,13-16,18H2,1H3,(H,38,39)/t22-,25+,26+/m1/s1
InChIKeySSFSRBZAFHOVOQ-RZFJZAQRSA-N
MW566.10 g/mol
LogP5.15
Rot. Bonds8

About [(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid

[(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid (PubChem CID 68990891) has the molecular formula C30H36ClN5O4 and a molecular weight of 566.10 g/mol. Its IUPAC name is [(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
PubChem CID68990891
Molecular FormulaC30H36ClN5O4
Molecular Weight566.10 g/mol
Exact Mass565.25
IUPAC Name[(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
SMILESCc1ccc(OCC[C@@H]2CNCCN2C(=O)c2ncn([C@H]3CCCC[C@@H]3NC(=O)O)c2-c2ccccc2)cc1Cl
InChIInChI=1S/C30H36ClN5O4/c1-20-11-12-23(17-24(20)31)40-16-13-22-18-32-14-15-35(22)29(37)27-28(21-7-3-2-4-8-21)36(19-33-27)26-10-6-5-9-25(26)34-30(38)39/h2-4,7-8,11-12,17,19,22,25-26,32,34H,5-6,9-10,13-16,18H2,1H3,(H,38,39)/t22-,25+,26+/m1/s1
InChIKeySSFSRBZAFHOVOQ-RZFJZAQRSA-N
XLogP5.15
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid (CID 68990891) is [(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid is Cc1ccc(OCC[C@@H]2CNCCN2C(=O)c2ncn([C@H]3CCCC[C@@H]3NC(=O)O)c2-c2ccccc2)cc1Cl.
What is the InChIKey of [(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
The InChIKey is SSFSRBZAFHOVOQ-RZFJZAQRSA-N. The full InChI is InChI=1S/C30H36ClN5O4/c1-20-11-12-23(17-24(20)31)40-16-13-22-18-32-14-15-35(22)29(37)27-28(21-7-3-2-4-8-21)36(19-33-27)26-10-6-5-9-25(26)34-30(38)39/h2-4,7-8,11-12,17,19,22,25-26,32,34H,5-6,9-10,13-16,18H2,1H3,(H,38,39)/t22-,25+,26+/m1/s1.
What are the key properties of [(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
[(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid has a molecular weight of 566.10 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 68990891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).