2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

C27H40F3NO2 — CID 53345990

IUPAC2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CCN(CC1CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H40F3NO2/c1-19(2)14-15-31(18-20-6-4-3-5-7-20)25-13-8-21(17-26(32)33)16-24(25)22-9-11-23(12-10-22)27(28,29)30/h9-12,19-21,24-25H,3-8,13-18H2,1-2H3,(H,32,33)/t21-,24+,25-/m1/s1
InChIKeyHRDDTZHYJWHBCG-IEZKXTBUSA-N
MW467.62 g/mol
LogP7.36
Rot. Bonds9

About 2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53345990) has the molecular formula C27H40F3NO2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53345990
Molecular FormulaC27H40F3NO2
Molecular Weight467.62 g/mol
Exact Mass467.30
IUPAC Name2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CCN(CC1CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H40F3NO2/c1-19(2)14-15-31(18-20-6-4-3-5-7-20)25-13-8-21(17-26(32)33)16-24(25)22-9-11-23(12-10-22)27(28,29)30/h9-12,19-21,24-25H,3-8,13-18H2,1-2H3,(H,32,33)/t21-,24+,25-/m1/s1
InChIKeyHRDDTZHYJWHBCG-IEZKXTBUSA-N
XLogP7.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53345990) is 2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CC(C)CCN(CC1CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is HRDDTZHYJWHBCG-IEZKXTBUSA-N. The full InChI is InChI=1S/C27H40F3NO2/c1-19(2)14-15-31(18-20-6-4-3-5-7-20)25-13-8-21(17-26(32)33)16-24(25)22-9-11-23(12-10-22)27(28,29)30/h9-12,19-21,24-25H,3-8,13-18H2,1-2H3,(H,32,33)/t21-,24+,25-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 467.62 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-[cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53345990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).