methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate

C30H34F4N2O8S — CID 163395763

IUPACmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2cc(C(=O)N[C@@H]3C[C@H](C)C[C@@H]3C(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)c(OC)cc2F)CC1
InChIInChI=1S/C30H34F4N2O8S/c1-16-11-21(27(37)35-18-5-4-6-20(13-18)45(40,41)30(32,33)34)24(12-16)36-28(38)22-14-26(23(31)15-25(22)42-2)44-19-9-7-17(8-10-19)29(39)43-3/h4-6,13-17,19,21,24H,7-12H2,1-3H3,(H,35,37)(H,36,38)/t16-,17?,19?,21+,24-/m1/s1
InChIKeyIZGDNPQUJPXZAH-CQSZPQKGSA-N
MW658.67 g/mol
LogP5.02
Rot. Bonds9

About methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate

methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate (PubChem CID 163395763) has the molecular formula C30H34F4N2O8S and a molecular weight of 658.67 g/mol. Its IUPAC name is methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate
PubChem CID163395763
Molecular FormulaC30H34F4N2O8S
Molecular Weight658.67 g/mol
Exact Mass658.20
IUPAC Namemethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2cc(C(=O)N[C@@H]3C[C@H](C)C[C@@H]3C(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)c(OC)cc2F)CC1
InChIInChI=1S/C30H34F4N2O8S/c1-16-11-21(27(37)35-18-5-4-6-20(13-18)45(40,41)30(32,33)34)24(12-16)36-28(38)22-14-26(23(31)15-25(22)42-2)44-19-9-7-17(8-10-19)29(39)43-3/h4-6,13-17,19,21,24H,7-12H2,1-3H3,(H,35,37)(H,36,38)/t16-,17?,19?,21+,24-/m1/s1
InChIKeyIZGDNPQUJPXZAH-CQSZPQKGSA-N
XLogP5.02
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.67
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167398285
4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395096
4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398003
5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide
CID 169321790
naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090193
naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090177
methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate
CID 167111011
3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110966
(1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782634
7-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]heptanoic acid
CID 167398480
ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate
CID 163395767
4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 163396120

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate (CID 163395763) is methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(Oc2cc(C(=O)N[C@@H]3C[C@H](C)C[C@@H]3C(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)c(OC)cc2F)CC1.
What is the InChIKey of methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate?
The InChIKey is IZGDNPQUJPXZAH-CQSZPQKGSA-N. The full InChI is InChI=1S/C30H34F4N2O8S/c1-16-11-21(27(37)35-18-5-4-6-20(13-18)45(40,41)30(32,33)34)24(12-16)36-28(38)22-14-26(23(31)15-25(22)42-2)44-19-9-7-17(8-10-19)29(39)43-3/h4-6,13-17,19,21,24H,7-12H2,1-3H3,(H,35,37)(H,36,38)/t16-,17?,19?,21+,24-/m1/s1.
What are the key properties of methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate?
methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 658.67 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163395763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).