2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

C28H36F4N2O2S — CID 53345349

IUPAC2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCCc1csc(CN(CC2(F)CCCCC2)[C@@H]2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H36F4N2O2S/c1-2-22-17-37-25(33-22)16-34(18-27(29)12-4-3-5-13-27)24-11-6-19(15-26(35)36)14-23(24)20-7-9-21(10-8-20)28(30,31)32/h7-10,17,19,23-24H,2-6,11-16,18H2,1H3,(H,35,36)/t19-,23+,24-/m1/s1
InChIKeyPXHBMHHNZOUDJD-VEXUSMLFSA-N
MW540.67 g/mol
LogP7.63
Rot. Bonds9

About 2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53345349) has the molecular formula C28H36F4N2O2S and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53345349
Molecular FormulaC28H36F4N2O2S
Molecular Weight540.67 g/mol
Exact Mass540.24
IUPAC Name2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCCc1csc(CN(CC2(F)CCCCC2)[C@@H]2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H36F4N2O2S/c1-2-22-17-37-25(33-22)16-34(18-27(29)12-4-3-5-13-27)24-11-6-19(15-26(35)36)14-23(24)20-7-9-21(10-8-20)28(30,31)32/h7-10,17,19,23-24H,2-6,11-16,18H2,1H3,(H,35,36)/t19-,23+,24-/m1/s1
InChIKeyPXHBMHHNZOUDJD-VEXUSMLFSA-N
XLogP7.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53345349) is 2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CCc1csc(CN(CC2(F)CCCCC2)[C@@H]2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is PXHBMHHNZOUDJD-VEXUSMLFSA-N. The full InChI is InChI=1S/C28H36F4N2O2S/c1-2-22-17-37-25(33-22)16-34(18-27(29)12-4-3-5-13-27)24-11-6-19(15-26(35)36)14-23(24)20-7-9-21(10-8-20)28(30,31)32/h7-10,17,19,23-24H,2-6,11-16,18H2,1H3,(H,35,36)/t19-,23+,24-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 540.67 g/mol, XLogP of 7.63, 9 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-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53345349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).