3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid

C34H42F3N3O5 — CID 11952036

IUPAC3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)CCCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCC(C2CCCCC2)CC1
InChIInChI=1S/C34H42F3N3O5/c35-34(36,37)45-28-16-12-26(13-17-28)39-33(44)40(27-14-9-23(10-15-27)22-5-2-1-3-6-22)30-8-4-7-24-21-25(11-18-29(24)30)32(43)38-20-19-31(41)42/h11-13,16-18,21-23,27,30H,1-10,14-15,19-20H2,(H,38,43)(H,39,44)(H,41,42)
InChIKeyBPSXMZHSUIMQNP-UHFFFAOYSA-N
MW629.72 g/mol
LogP7.84
Rot. Bonds9

About 3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid

3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 11952036) has the molecular formula C34H42F3N3O5 and a molecular weight of 629.72 g/mol. Its IUPAC name is 3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
PubChem CID11952036
Molecular FormulaC34H42F3N3O5
Molecular Weight629.72 g/mol
Exact Mass629.31
IUPAC Name3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)CCCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCC(C2CCCCC2)CC1
InChIInChI=1S/C34H42F3N3O5/c35-34(36,37)45-28-16-12-26(13-17-28)39-33(44)40(27-14-9-23(10-15-27)22-5-2-1-3-6-22)30-8-4-7-24-21-25(11-18-29(24)30)32(43)38-20-19-31(41)42/h11-13,16-18,21-23,27,30H,1-10,14-15,19-20H2,(H,38,43)(H,39,44)(H,41,42)
InChIKeyBPSXMZHSUIMQNP-UHFFFAOYSA-N
XLogP7.84
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid
CID 11950796
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005
3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
CID 91091601
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid
CID 22502136
3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231994
3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231455
3-(2,3-dihydro-1H-indene-5-carbonylamino)propanoic acid
CID 18071901
3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502092
4-chloro-N-[3-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-oxopropyl]benzamide
CID 55592636
N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane
CID 178135810

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid (CID 11952036) is 3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc2c(c1)CCCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCC(C2CCCCC2)CC1.
What is the InChIKey of 3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is BPSXMZHSUIMQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N3O5/c35-34(36,37)45-28-16-12-26(13-17-28)39-33(44)40(27-14-9-23(10-15-27)22-5-2-1-3-6-22)30-8-4-7-24-21-25(11-18-29(24)30)32(43)38-20-19-31(41)42/h11-13,16-18,21-23,27,30H,1-10,14-15,19-20H2,(H,38,43)(H,39,44)(H,41,42).
What are the key properties of 3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 629.72 g/mol, XLogP of 7.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11952036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).