3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C31H36F3N3O5 — CID 10099883

IUPAC3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)C1CCC(c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)CC1
InChIInChI=1S/C31H36F3N3O5/c1-30(2,3)23-12-8-21(9-13-23)26-16-25(20-10-14-24(15-11-20)42-31(32,33)34)36-37(26)18-19-4-6-22(7-5-19)28(39)35-17-27(38)29(40)41/h4-7,10-11,14-16,21,23,27,38H,8-9,12-13,17-18H2,1-3H3,(H,35,39)(H,40,41)
InChIKeyFVKMBQBSTPGOFC-UHFFFAOYSA-N
MW587.64 g/mol
LogP5.99
Rot. Bonds9

About 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10099883) has the molecular formula C31H36F3N3O5 and a molecular weight of 587.64 g/mol. Its IUPAC name is 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10099883
Molecular FormulaC31H36F3N3O5
Molecular Weight587.64 g/mol
Exact Mass587.26
IUPAC Name3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)C1CCC(c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)CC1
InChIInChI=1S/C31H36F3N3O5/c1-30(2,3)23-12-8-21(9-13-23)26-16-25(20-10-14-24(15-11-20)42-31(32,33)34)36-37(26)18-19-4-6-22(7-5-19)28(39)35-17-27(38)29(40)41/h4-7,10-11,14-16,21,23,27,38H,8-9,12-13,17-18H2,1-3H3,(H,35,39)(H,40,41)
InChIKeyFVKMBQBSTPGOFC-UHFFFAOYSA-N
XLogP5.99
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid
CID 10369685
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10348747
4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11757679
methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 67489661
ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 10370142
3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162550050
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 121139344
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062630
3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid
CID 11950796
methyl 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoate
CID 67335595

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]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10099883) is 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)C1CCC(c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCC(O)C(=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]-2-hydroxypropanoic acid?
The InChIKey is FVKMBQBSTPGOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O5/c1-30(2,3)23-12-8-21(9-13-23)26-16-25(20-10-14-24(15-11-20)42-31(32,33)34)36-37(26)18-19-4-6-22(7-5-19)28(39)35-17-27(38)29(40)41/h4-7,10-11,14-16,21,23,27,38H,8-9,12-13,17-18H2,1-3H3,(H,35,39)(H,40,41).
What are the key properties of 3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 587.64 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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]-2-hydroxypropanoic acid is sourced from PubChem (CID 10099883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).