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

C27H40F3NO2 — CID 53344889

IUPAC2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCCC(CC)CN(CC1CCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H40F3NO2/c1-3-19(4-2)17-31(18-20-7-5-6-8-20)25-14-9-21(16-26(32)33)15-24(25)22-10-12-23(13-11-22)27(28,29)30/h10-13,19-21,24-25H,3-9,14-18H2,1-2H3,(H,32,33)/t21-,24+,25-/m1/s1
InChIKeyJTDHIOBCMIASJI-IEZKXTBUSA-N
MW467.62 g/mol
LogP7.36
Rot. Bonds10

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

2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53344889) has the molecular formula C27H40F3NO2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53344889
Molecular FormulaC27H40F3NO2
Molecular Weight467.62 g/mol
Exact Mass467.30
IUPAC Name2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCCC(CC)CN(CC1CCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H40F3NO2/c1-3-19(4-2)17-31(18-20-7-5-6-8-20)25-14-9-21(16-26(32)33)15-24(25)22-10-12-23(13-11-22)27(28,29)30/h10-13,19-21,24-25H,3-9,14-18H2,1-2H3,(H,32,33)/t21-,24+,25-/m1/s1
InChIKeyJTDHIOBCMIASJI-IEZKXTBUSA-N
XLogP7.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
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-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53344889) is 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CCC(CC)CN(CC1CCCC1)[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-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is JTDHIOBCMIASJI-IEZKXTBUSA-N. The full InChI is InChI=1S/C27H40F3NO2/c1-3-19(4-2)17-31(18-20-7-5-6-8-20)25-14-9-21(16-26(32)33)15-24(25)22-10-12-23(13-11-22)27(28,29)30/h10-13,19-21,24-25H,3-9,14-18H2,1-2H3,(H,32,33)/t21-,24+,25-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 467.62 g/mol, XLogP of 7.36, 10 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-[cyclopentylmethyl(2-ethylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53344889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).