2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid

C32H38F7N3O3 — CID 135353816

IUPAC2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid
SMILESCc1cc(F)ccc1[C@H]1CN(CC2CCC(CC(=O)O)CC2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H38F7N3O3/c1-19-12-26(33)8-9-27(19)28-18-41(17-22-6-4-21(5-7-22)13-29(43)44)10-11-42(28)30(45)40(3)20(2)23-14-24(31(34,35)36)16-25(15-23)32(37,38)39/h8-9,12,14-16,20-22,28H,4-7,10-11,13,17-18H2,1-3H3,(H,43,44)/t20?,21?,22?,28-/m1/s1
InChIKeyCQTVTTQTUAZQEP-USJQBOPESA-N
MW645.66 g/mol
LogP7.92
Rot. Bonds7

About 2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid

2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid (PubChem CID 135353816) has the molecular formula C32H38F7N3O3 and a molecular weight of 645.66 g/mol. Its IUPAC name is 2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid
PubChem CID135353816
Molecular FormulaC32H38F7N3O3
Molecular Weight645.66 g/mol
Exact Mass645.28
IUPAC Name2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid
SMILESCc1cc(F)ccc1[C@H]1CN(CC2CCC(CC(=O)O)CC2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H38F7N3O3/c1-19-12-26(33)8-9-27(19)28-18-41(17-22-6-4-21(5-7-22)13-29(43)44)10-11-42(28)30(45)40(3)20(2)23-14-24(31(34,35)36)16-25(15-23)32(37,38)39/h8-9,12,14-16,20-22,28H,4-7,10-11,13,17-18H2,1-3H3,(H,43,44)/t20?,21?,22?,28-/m1/s1
InChIKeyCQTVTTQTUAZQEP-USJQBOPESA-N
XLogP7.92
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.66
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid (CID 135353816) is 2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid is Cc1cc(F)ccc1[C@H]1CN(CC2CCC(CC(=O)O)CC2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid?
The InChIKey is CQTVTTQTUAZQEP-USJQBOPESA-N. The full InChI is InChI=1S/C32H38F7N3O3/c1-19-12-26(33)8-9-27(19)28-18-41(17-22-6-4-21(5-7-22)13-29(43)44)10-11-42(28)30(45)40(3)20(2)23-14-24(31(34,35)36)16-25(15-23)32(37,38)39/h8-9,12,14-16,20-22,28H,4-7,10-11,13,17-18H2,1-3H3,(H,43,44)/t20?,21?,22?,28-/m1/s1.
What are the key properties of 2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid?
2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid has a molecular weight of 645.66 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 135353816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).