4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid

C26H31F3N2O4 — CID 22501760

IUPAC4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H31F3N2O4/c1-25(2,3)19-10-8-17(9-11-19)22(16-4-6-18(7-5-16)23(32)33)31-24(34)30-20-12-14-21(15-13-20)35-26(27,28)29/h4-7,12-15,17,19,22H,8-11H2,1-3H3,(H,32,33)(H2,30,31,34)
InChIKeyDGZPOJHSZITKCY-UHFFFAOYSA-N
MW492.54 g/mol
LogP7.00
Rot. Bonds6

About 4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid

4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid (PubChem CID 22501760) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid
PubChem CID22501760
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Name4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H31F3N2O4/c1-25(2,3)19-10-8-17(9-11-19)22(16-4-6-18(7-5-16)23(32)33)31-24(34)30-20-12-14-21(15-13-20)35-26(27,28)29/h4-7,12-15,17,19,22H,8-11H2,1-3H3,(H,32,33)(H2,30,31,34)
InChIKeyDGZPOJHSZITKCY-UHFFFAOYSA-N
XLogP7.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502092
3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501917
4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501962
3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502089
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid
CID 68909087
2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 112804442
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501837
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 52626231
4-(propan-2-ylcarbamoylamino)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 55852205
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 111976217

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid (CID 22501760) is 4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid is CC(C)(C)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is DGZPOJHSZITKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-25(2,3)19-10-8-17(9-11-19)22(16-4-6-18(7-5-16)23(32)33)31-24(34)30-20-12-14-21(15-13-20)35-26(27,28)29/h4-7,12-15,17,19,22H,8-11H2,1-3H3,(H,32,33)(H2,30,31,34).
What are the key properties of 4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 492.54 g/mol, XLogP of 7.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 22501760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).