(2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C31H31ClF3N3O5 — CID 10348883

IUPAC(2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H31ClF3N3O5/c32-26-15-12-23(16-25(26)31(33,34)35)37-30(43)38(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(40)36-17-27(39)29(41)42/h6-16,20,27,39H,1-5,17-18H2,(H,36,40)(H,37,43)(H,41,42)/t27-/m1/s1
InChIKeyCZDWCBFKPIMAGH-HHHXNRCGSA-N
MW618.05 g/mol
LogP6.82
Rot. Bonds9

About (2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10348883) has the molecular formula C31H31ClF3N3O5 and a molecular weight of 618.05 g/mol. Its IUPAC name is (2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10348883
Molecular FormulaC31H31ClF3N3O5
Molecular Weight618.05 g/mol
Exact Mass617.19
IUPAC Name(2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H31ClF3N3O5/c32-26-15-12-23(16-25(26)31(33,34)35)37-30(43)38(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(40)36-17-27(39)29(41)42/h6-16,20,27,39H,1-5,17-18H2,(H,36,40)(H,37,43)(H,41,42)/t27-/m1/s1
InChIKeyCZDWCBFKPIMAGH-HHHXNRCGSA-N
XLogP6.82
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.05
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-phenyl-ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 9914410
(2r)-N-[4-({4-(1-cyclohexen-1-yl)[(3,5-dichloroanilino)carbonyl]anilino}methyl)benzoyl]-2-hydroxy-beta-alanine
CID 10032265
(R)-3-{4-[3-(3-tert-Butylphenyl)-1-(4-cyclohexylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10144633
(2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144925
(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-(3,5-dichlorophenyl)ureidomethyl]benzoylamino}-2-methoxypropionic acid
CID 10145290
(R/S)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-(3,5-dichlorophenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10231964
(R)-3-{4-[1-(4-Cyclohexylphenyl)-3-(3,5-dichlorophenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10232009
(R)-3-{4-[3-(3-Chlorophenyl)-1-(4-cyclohex-1-enylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10280734
(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-(3-fluoro-5-trifluoromethylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10282162
(R)-3-{4-[3-(4-Cyano-3-trifluoromethylphenyl)-1-(4-cyclohexylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10282370
(R)-trans-3-{4-[1-(4-tert-Butyl-cyclohexyl)-3-(3-methyl-5-trifluoromethylphenyl)ureidomethyl]benzoylamino}-2-hydroxy-propionic acid
CID 10483282
(S)-trans-3-{4-[3-(3,5-Bis(trifluoromethyl)phenyl)-1-(4-tert-butylcyclohexyl)ureidomethyl]-benzoylamino}-2-hydroxypropionic acid
CID 11764614

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10348883) is (2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is CZDWCBFKPIMAGH-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H31ClF3N3O5/c32-26-15-12-23(16-25(26)31(33,34)35)37-30(43)38(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(40)36-17-27(39)29(41)42/h6-16,20,27,39H,1-5,17-18H2,(H,36,40)(H,37,43)(H,41,42)/t27-/m1/s1.
What are the key properties of (2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 618.05 g/mol, XLogP of 6.82, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10348883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).