3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C32H31F4N3O5 — CID 20584895

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCOc1cc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H31F4N3O5/c1-44-27-16-24(32(34,35)36)15-25(17-27)38-31(43)39(26-13-11-22(12-14-26)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)29(40)37-18-28(33)30(41)42/h5,7-17,28H,2-4,6,18-19H2,1H3,(H,37,40)(H,38,43)(H,41,42)
InChIKeyTXZJQYGAVGTGGY-UHFFFAOYSA-N
MW613.61 g/mol
LogP7.06
Rot. Bonds10

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20584895) has the molecular formula C32H31F4N3O5 and a molecular weight of 613.61 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID20584895
Molecular FormulaC32H31F4N3O5
Molecular Weight613.61 g/mol
Exact Mass613.22
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCOc1cc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H31F4N3O5/c1-44-27-16-24(32(34,35)36)15-25(17-27)38-31(43)39(26-13-11-22(12-14-26)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)29(40)37-18-28(33)30(41)42/h5,7-17,28H,2-4,6,18-19H2,1H3,(H,37,40)(H,38,43)(H,41,42)
InChIKeyTXZJQYGAVGTGGY-UHFFFAOYSA-N
XLogP7.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-{[3-(3-Methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 10097891
(3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}-3-(trifluoromethoxy)phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647508
3-{4-[(3-{3-Methoxy-4-[(phenylcarbamoyl)amino]phenyl}-2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}propanoic acid
CID 23647660
3-(4-{[3-(3-Methoxy-4-{[(2-methoxyphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647662
3-(4-{[3-(4-{[(2,5-Dimethylphenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647667
(3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}-3-(trifluoromethoxy)phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647671
(R)-3-{4-[1-(4-Cyclohexylphenyl)-3-(3-methoxy-5-trifluoromethylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionicacid
CID 9916972
3-{4-[9-tert-Butyl-2-oxo-3-(4-trifluoromethoxy-phenyl)-1,3-diaza-spiro[5.5]undec-1-ylmethyl]-benzoylamino}-propionic acid
CID 10099927
(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-(3-methoxy-5-trifluoromethylphenyl)ureidomethyl]-benzoylamino}-2-hydroxypropionic acid
CID 10145603
(R/S)-3-{4-[1-(4-tert-Butylphenyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10210150
4-(4-Benzyl-piperidin-1-ylmethyl)-3-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 11005432
3-[3-({(3-Methoxy-phenyl)-[(methyl-phenyl-carbamoyl)-methyl]-carbamoyl}-methyl)-ureido]-benzoic acid
CID 15670985

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20584895) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is COc1cc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The InChIKey is TXZJQYGAVGTGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N3O5/c1-44-27-16-24(32(34,35)36)15-25(17-27)38-31(43)39(26-13-11-22(12-14-26)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)29(40)37-18-28(33)30(41)42/h5,7-17,28H,2-4,6,18-19H2,1H3,(H,37,40)(H,38,43)(H,41,42).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 613.61 g/mol, XLogP of 7.06, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20584895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).