3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid

C30H36ClF3N2O4 — CID 20742075

IUPAC3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C30H36ClF3N2O4/c1-29(2,3)21-10-8-19(9-11-21)23(28(40)36-25-17-22(30(32,33)34)12-13-24(25)31)16-18-4-6-20(7-5-18)27(39)35-15-14-26(37)38/h4-7,12-13,17,19,21,23H,8-11,14-16H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeyULZYNORMPDSSOE-UHFFFAOYSA-N
MW581.08 g/mol
LogP7.21
Rot. Bonds9

About 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742075) has the molecular formula C30H36ClF3N2O4 and a molecular weight of 581.08 g/mol. Its IUPAC name is 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID20742075
Molecular FormulaC30H36ClF3N2O4
Molecular Weight581.08 g/mol
Exact Mass580.23
IUPAC Name3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C30H36ClF3N2O4/c1-29(2,3)21-10-8-19(9-11-21)23(28(40)36-25-17-22(30(32,33)34)12-13-24(25)31)16-18-4-6-20(7-5-18)27(39)35-15-14-26(37)38/h4-7,12-13,17,19,21,23H,8-11,14-16H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeyULZYNORMPDSSOE-UHFFFAOYSA-N
XLogP7.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.08
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742075) is 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is ULZYNORMPDSSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF3N2O4/c1-29(2,3)21-10-8-19(9-11-21)23(28(40)36-25-17-22(30(32,33)34)12-13-24(25)31)16-18-4-6-20(7-5-18)27(39)35-15-14-26(37)38/h4-7,12-13,17,19,21,23H,8-11,14-16H2,1-3H3,(H,35,39)(H,36,40)(H,37,38).
What are the key properties of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 581.08 g/mol, XLogP of 7.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).