2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid

C32H38F7N3O3 — CID 135353817

IUPAC2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid
SMILESCc1cc(F)ccc1C1CN(CC2CCC(CC(=O)O)CC2)CCN1C(=O)NC[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H38F7N3O3/c1-19-11-26(33)7-8-27(19)28-18-41(17-22-5-3-21(4-6-22)12-29(43)44)9-10-42(28)30(45)40-16-20(2)23-13-24(31(34,35)36)15-25(14-23)32(37,38)39/h7-8,11,13-15,20-22,28H,3-6,9-10,12,16-18H2,1-2H3,(H,40,45)(H,43,44)/t20-,21?,22?,28?/m0/s1
InChIKeyWCVNGUTVIZBWHP-KYYJRSNKSA-N
MW645.66 g/mol
LogP7.62
Rot. Bonds8

About 2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid

2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid (PubChem CID 135353817) has the molecular formula C32H38F7N3O3 and a molecular weight of 645.66 g/mol. Its IUPAC name is 2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid
PubChem CID135353817
Molecular FormulaC32H38F7N3O3
Molecular Weight645.66 g/mol
Exact Mass645.28
IUPAC Name2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid
SMILESCc1cc(F)ccc1C1CN(CC2CCC(CC(=O)O)CC2)CCN1C(=O)NC[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H38F7N3O3/c1-19-11-26(33)7-8-27(19)28-18-41(17-22-5-3-21(4-6-22)12-29(43)44)9-10-42(28)30(45)40-16-20(2)23-13-24(31(34,35)36)15-25(14-23)32(37,38)39/h7-8,11,13-15,20-22,28H,3-6,9-10,12,16-18H2,1-2H3,(H,40,45)(H,43,44)/t20-,21?,22?,28?/m0/s1
InChIKeyWCVNGUTVIZBWHP-KYYJRSNKSA-N
XLogP7.62
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.66
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;(2S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138691
Sodium (5S,7R)-8-{[{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}(methyl)amino]carbonyl}-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate
CID 86651621
acetic acid;(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 9872294
methyl (4R,5S,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16745553
3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-(piperidin-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44397363
N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
CID 44534838
3-Cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 44534995
methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16759619
1-(1-Benzylpiperidin-4-yl)-1-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea;2,2,2-trifluoroacetic acid
CID 44534945
3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid
CID 44536132
2-[4-[(4-Fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71452859
methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 49858464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid (CID 135353817) is 2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid is Cc1cc(F)ccc1C1CN(CC2CCC(CC(=O)O)CC2)CCN1C(=O)NC[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid?
The InChIKey is WCVNGUTVIZBWHP-KYYJRSNKSA-N. The full InChI is InChI=1S/C32H38F7N3O3/c1-19-11-26(33)7-8-27(19)28-18-41(17-22-5-3-21(4-6-22)12-29(43)44)9-10-42(28)30(45)40-16-20(2)23-13-24(31(34,35)36)15-25(14-23)32(37,38)39/h7-8,11,13-15,20-22,28H,3-6,9-10,12,16-18H2,1-2H3,(H,40,45)(H,43,44)/t20-,21?,22?,28?/m0/s1.
What are the key properties of 2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid?
2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid has a molecular weight of 645.66 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 135353817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).