3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid

C29H36F3N3O5 — CID 20742447

IUPAC3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)nc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H36F3N3O5/c1-28(2,3)20-7-5-19(6-8-20)23(26(38)35-21-9-11-22(12-10-21)40-29(30,31)32)16-18-4-13-24(34-17-18)27(39)33-15-14-25(36)37/h4,9-13,17,19-20,23H,5-8,14-16H2,1-3H3,(H,33,39)(H,35,38)(H,36,37)
InChIKeyNRUPVYHWCMOZQN-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.83
Rot. Bonds10

About 3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 20742447) has the molecular formula C29H36F3N3O5 and a molecular weight of 563.62 g/mol. Its IUPAC name is 3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID20742447
Molecular FormulaC29H36F3N3O5
Molecular Weight563.62 g/mol
Exact Mass563.26
IUPAC Name3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)nc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H36F3N3O5/c1-28(2,3)20-7-5-19(6-8-20)23(26(38)35-21-9-11-22(12-10-21)40-29(30,31)32)16-18-4-13-24(34-17-18)27(39)33-15-14-25(36)37/h4,9-13,17,19-20,23H,5-8,14-16H2,1-3H3,(H,33,39)(H,35,38)(H,36,37)
InChIKeyNRUPVYHWCMOZQN-UHFFFAOYSA-N
XLogP5.83
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742232
3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742121
3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
CID 20742345
methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate
CID 67486134
4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 22501760
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
N-(cyclopropylmethyl)-5-[[4-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide
CID 71499319
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
3-[[4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10393857
3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid (CID 20742447) is 3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid is CC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)nc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is NRUPVYHWCMOZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O5/c1-28(2,3)20-7-5-19(6-8-20)23(26(38)35-21-9-11-22(12-10-21)40-29(30,31)32)16-18-4-13-24(34-17-18)27(39)33-15-14-25(36)37/h4,9-13,17,19-20,23H,5-8,14-16H2,1-3H3,(H,33,39)(H,35,38)(H,36,37).
What are the key properties of 3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 563.62 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20742447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).