3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid

C28H35F4N3O4 — CID 122587374

IUPAC3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
SMILESCC(C)CN(c1cc(F)c(C(C)CC(=O)O)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C28H35F4N3O4/c1-17(2)16-35(20-7-5-4-6-8-20)25-15-23(29)22(18(3)13-26(36)37)14-24(25)34-27(38)33-19-9-11-21(12-10-19)39-28(30,31)32/h9-12,14-15,17-18,20H,4-8,13,16H2,1-3H3,(H,36,37)(H2,33,34,38)
InChIKeyGPCZHTPOQATRTP-UHFFFAOYSA-N
MW553.60 g/mol
LogP7.74
Rot. Bonds10

About 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid

3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid (PubChem CID 122587374) has the molecular formula C28H35F4N3O4 and a molecular weight of 553.60 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
PubChem CID122587374
Molecular FormulaC28H35F4N3O4
Molecular Weight553.60 g/mol
Exact Mass553.26
IUPAC Name3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
SMILESCC(C)CN(c1cc(F)c(C(C)CC(=O)O)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C28H35F4N3O4/c1-17(2)16-35(20-7-5-4-6-8-20)25-15-23(29)22(18(3)13-26(36)37)14-24(25)34-27(38)33-19-9-11-21(12-10-19)39-28(30,31)32/h9-12,14-15,17-18,20H,4-8,13,16H2,1-3H3,(H,36,37)(H2,33,34,38)
InChIKeyGPCZHTPOQATRTP-UHFFFAOYSA-N
XLogP7.74
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid 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

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]acetic acid
CID 137370540
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid
CID 122588042
methyl 1-[3-[(4-chlorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
CID 150375215
1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid
CID 149028611
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474
cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676168
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid
CID 122588088
2-[cycloheptyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16577681
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid
CID 122587505
methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
CID 151768366

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid (CID 122587374) is 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid is CC(C)CN(c1cc(F)c(C(C)CC(=O)O)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCCCC1.
What is the InChIKey of 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid?
The InChIKey is GPCZHTPOQATRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F4N3O4/c1-17(2)16-35(20-7-5-4-6-8-20)25-15-23(29)22(18(3)13-26(36)37)14-24(25)34-27(38)33-19-9-11-21(12-10-19)39-28(30,31)32/h9-12,14-15,17-18,20H,4-8,13,16H2,1-3H3,(H,36,37)(H2,33,34,38).
What are the key properties of 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid?
3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid has a molecular weight of 553.60 g/mol, XLogP of 7.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid is sourced from PubChem (CID 122587374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).