1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea

C32H40F2N6O2 — CID 90974988

IUPAC1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea
SMILESCC(C)(C)NC(=O)NC1CCCCC1n1cnc(C(=O)N2CCNC[C@@H]2Cc2cc(F)cc(F)c2)c1-c1ccccc1
InChIInChI=1S/C32H40F2N6O2/c1-32(2,3)38-31(42)37-26-11-7-8-12-27(26)40-20-36-28(29(40)22-9-5-4-6-10-22)30(41)39-14-13-35-19-25(39)17-21-15-23(33)18-24(34)16-21/h4-6,9-10,15-16,18,20,25-27,35H,7-8,11-14,17,19H2,1-3H3,(H2,37,38,42)/t25-,26?,27?/m0/s1
InChIKeyTXFQJEVDWRQCOR-JRFCFUNGSA-N
MW578.71 g/mol
LogP5.07
Rot. Bonds6

About 1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea

1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea (PubChem CID 90974988) has the molecular formula C32H40F2N6O2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea
PubChem CID90974988
Molecular FormulaC32H40F2N6O2
Molecular Weight578.71 g/mol
Exact Mass578.32
IUPAC Name1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea
SMILESCC(C)(C)NC(=O)NC1CCCCC1n1cnc(C(=O)N2CCNC[C@@H]2Cc2cc(F)cc(F)c2)c1-c1ccccc1
InChIInChI=1S/C32H40F2N6O2/c1-32(2,3)38-31(42)37-26-11-7-8-12-27(26)40-20-36-28(29(40)22-9-5-4-6-10-22)30(41)39-14-13-35-19-25(39)17-21-15-23(33)18-24(34)16-21/h4-6,9-10,15-16,18,20,25-27,35H,7-8,11-14,17,19H2,1-3H3,(H2,37,38,42)/t25-,26?,27?/m0/s1
InChIKeyTXFQJEVDWRQCOR-JRFCFUNGSA-N
XLogP5.07
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate
CID 86631876
[(1S,2S)-2-[5-phenyl-4-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]imidazol-1-yl]cyclohexyl]carbamic acid
CID 68986562
(2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone
CID 69174907
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2R)-2-fluorocyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68985061
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68991399
[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 68986785
[2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate
CID 90966634
[(1S,2S)-2-[4-[(2R)-2-[2-(3-chloro-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
CID 68990891
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone
CID 70280086
[(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
CID 68985762
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone
CID 68990733
2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 69174482

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea (CID 90974988) is 1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea is CC(C)(C)NC(=O)NC1CCCCC1n1cnc(C(=O)N2CCNC[C@@H]2Cc2cc(F)cc(F)c2)c1-c1ccccc1.
What is the InChIKey of 1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea?
The InChIKey is TXFQJEVDWRQCOR-JRFCFUNGSA-N. The full InChI is InChI=1S/C32H40F2N6O2/c1-32(2,3)38-31(42)37-26-11-7-8-12-27(26)40-20-36-28(29(40)22-9-5-4-6-10-22)30(41)39-14-13-35-19-25(39)17-21-15-23(33)18-24(34)16-21/h4-6,9-10,15-16,18,20,25-27,35H,7-8,11-14,17,19H2,1-3H3,(H2,37,38,42)/t25-,26?,27?/m0/s1.
What are the key properties of 1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea?
1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea has a molecular weight of 578.71 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-[4-[(2S)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]urea is sourced from PubChem (CID 90974988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).