2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid

C32H37F8NO5 — CID 53345228

IUPAC2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(F)c1CN(CC1(F)CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36F5NO3.C2HF3O2/c1-39-27-7-5-6-25(31)24(27)18-36(19-29(32)14-3-2-4-15-29)26-13-8-20(17-28(37)38)16-23(26)21-9-11-22(12-10-21)30(33,34)35;3-2(4,5)1(6)7/h5-7,9-12,20,23,26H,2-4,8,13-19H2,1H3,(H,37,38);(H,6,7)/t20-,23+,26-;/m1./s1
InChIKeyKSEIWGLIBFAHCM-APUHYXKOSA-N
MW667.63 g/mol
LogP8.39
Rot. Bonds9

About 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid

2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 53345228) has the molecular formula C32H37F8NO5 and a molecular weight of 667.63 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID53345228
Molecular FormulaC32H37F8NO5
Molecular Weight667.63 g/mol
Exact Mass667.25
IUPAC Name2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(F)c1CN(CC1(F)CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36F5NO3.C2HF3O2/c1-39-27-7-5-6-25(31)24(27)18-36(19-29(32)14-3-2-4-15-29)26-13-8-20(17-28(37)38)16-23(26)21-9-11-22(12-10-21)30(33,34)35;3-2(4,5)1(6)7/h5-7,9-12,20,23,26H,2-4,8,13-19H2,1H3,(H,37,38);(H,6,7)/t20-,23+,26-;/m1./s1
InChIKeyKSEIWGLIBFAHCM-APUHYXKOSA-N
XLogP8.39
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.63
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53344777
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
CID 53344778
2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 77386396
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53346408
2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53346091
2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride
CID 53345985
2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 67362419
N-[(4-amino-1-fluorocyclohexyl)methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 137422504
2-[3-(3,4-dimethoxyphenyl)cyclopentyl]acetic acid
CID 82303682
2-[cyclopropylmethyl-[3-[(2-fluoro-6-methoxybenzoyl)amino]cyclobutyl]amino]acetic acid
CID 129008340
2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid
CID 123536470
methoxymethylazanide;2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 159697418

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid (CID 53345228) is 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid is COc1cccc(F)c1CN(CC1(F)CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KSEIWGLIBFAHCM-APUHYXKOSA-N. The full InChI is InChI=1S/C30H36F5NO3.C2HF3O2/c1-39-27-7-5-6-25(31)24(27)18-36(19-29(32)14-3-2-4-15-29)26-13-8-20(17-28(37)38)16-23(26)21-9-11-22(12-10-21)30(33,34)35;3-2(4,5)1(6)7/h5-7,9-12,20,23,26H,2-4,8,13-19H2,1H3,(H,37,38);(H,6,7)/t20-,23+,26-;/m1./s1.
What are the key properties of 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 667.63 g/mol, XLogP of 8.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53345228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).