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

C25H31F3N2O2S — CID 53344887

IUPAC2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@@H](N(Cc2cscn2)CC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H31F3N2O2S/c26-25(27,28)20-8-6-19(7-9-20)22-11-18(12-24(31)32)5-10-23(22)30(13-17-3-1-2-4-17)14-21-15-33-16-29-21/h6-9,15-18,22-23H,1-5,10-14H2,(H,31,32)/t18-,22+,23-/m1/s1
InChIKeyRPFFVTDXXONMNB-YFXJRYMSSA-N
MW480.60 g/mol
LogP6.58
Rot. Bonds8

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

2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53344887) has the molecular formula C25H31F3N2O2S and a molecular weight of 480.60 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53344887
Molecular FormulaC25H31F3N2O2S
Molecular Weight480.60 g/mol
Exact Mass480.21
IUPAC Name2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@@H](N(Cc2cscn2)CC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H31F3N2O2S/c26-25(27,28)20-8-6-19(7-9-20)22-11-18(12-24(31)32)5-10-23(22)30(13-17-3-1-2-4-17)14-21-15-33-16-29-21/h6-9,15-18,22-23H,1-5,10-14H2,(H,31,32)/t18-,22+,23-/m1/s1
InChIKeyRPFFVTDXXONMNB-YFXJRYMSSA-N
XLogP6.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53344887) is 2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is O=C(O)C[C@@H]1CC[C@@H](N(Cc2cscn2)CC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is RPFFVTDXXONMNB-YFXJRYMSSA-N. The full InChI is InChI=1S/C25H31F3N2O2S/c26-25(27,28)20-8-6-19(7-9-20)22-11-18(12-24(31)32)5-10-23(22)30(13-17-3-1-2-4-17)14-21-15-33-16-29-21/h6-9,15-18,22-23H,1-5,10-14H2,(H,31,32)/t18-,22+,23-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 480.60 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53344887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).