3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C31H36F3N3O4 — CID 10030948

IUPAC3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C31H36F3N3O4/c1-30(2,3)24-12-8-22(9-13-24)27-18-26(21-10-14-25(15-11-21)41-31(32,33)34)36-37(27)19-20-4-6-23(7-5-20)29(40)35-17-16-28(38)39/h4-7,10-11,14-15,18,22,24H,8-9,12-13,16-17,19H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyRLRIWRXDYMNEBK-UHFFFAOYSA-N
MW571.64 g/mol
LogP7.02
Rot. Bonds9

About 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 10030948) has the molecular formula C31H36F3N3O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID10030948
Molecular FormulaC31H36F3N3O4
Molecular Weight571.64 g/mol
Exact Mass571.27
IUPAC Name3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C31H36F3N3O4/c1-30(2,3)24-12-8-22(9-13-24)27-18-26(21-10-14-25(15-11-21)41-31(32,33)34)36-37(27)19-20-4-6-23(7-5-20)29(40)35-17-16-28(38)39/h4-7,10-11,14-15,18,22,24H,8-9,12-13,16-17,19H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyRLRIWRXDYMNEBK-UHFFFAOYSA-N
XLogP7.02
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 10030948) is 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is RLRIWRXDYMNEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O4/c1-30(2,3)24-12-8-22(9-13-24)27-18-26(21-10-14-25(15-11-21)41-31(32,33)34)36-37(27)19-20-4-6-23(7-5-20)29(40)35-17-16-28(38)39/h4-7,10-11,14-15,18,22,24H,8-9,12-13,16-17,19H2,1-3H3,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 571.64 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10030948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).