[3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate

C31H32F3N3O3 — CID 175244965

IUPAC[3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc([C@H](CC(C)C)n2ncc3cc(-c4ccc(C(F)(F)F)cc4C)c(C)cc32)c(C(N)=O)c1
InChIInChI=1S/C31H32F3N3O3/c1-6-29(38)40-22-8-10-24(26(15-22)30(35)39)28(11-17(2)3)37-27-13-19(5)25(14-20(27)16-36-37)23-9-7-21(12-18(23)4)31(32,33)34/h7-10,12-17,28H,6,11H2,1-5H3,(H2,35,39)/t28-/m0/s1
InChIKeyUBLCFAGHMMYZJE-NDEPHWFRSA-N
MW551.61 g/mol
LogP7.39
Rot. Bonds8

About [3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate

[3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate (PubChem CID 175244965) has the molecular formula C31H32F3N3O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is [3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate
PubChem CID175244965
Molecular FormulaC31H32F3N3O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Name[3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc([C@H](CC(C)C)n2ncc3cc(-c4ccc(C(F)(F)F)cc4C)c(C)cc32)c(C(N)=O)c1
InChIInChI=1S/C31H32F3N3O3/c1-6-29(38)40-22-8-10-24(26(15-22)30(35)39)28(11-17(2)3)37-27-13-19(5)25(14-20(27)16-36-37)23-9-7-21(12-18(23)4)31(32,33)34/h7-10,12-17,28H,6,11H2,1-5H3,(H2,35,39)/t28-/m0/s1
InChIKeyUBLCFAGHMMYZJE-NDEPHWFRSA-N
XLogP7.39
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304119
5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid
CID 159432023
4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide
CID 175244870
3-[[4-[3-methyl-1-[4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304086
ethyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]indazol-1-yl]propanoate
CID 19086727
2-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 140533162
(4-fluoro-3-methylphenyl) propanoate
CID 118592846
[3,5-bis(trifluoromethyl)phenyl] propanoate
CID 87351325
ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate
CID 134304189
[3-methyl-4-(2-methylpropyl)phenyl] propanoate
CID 151861053
4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 114282426
2-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide
CID 140559986

Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate?
The IUPAC name of [3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate (CID 175244965) is [3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate.
What is the SMILES notation for [3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate?
The canonical SMILES for [3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate is CCC(=O)Oc1ccc([C@H](CC(C)C)n2ncc3cc(-c4ccc(C(F)(F)F)cc4C)c(C)cc32)c(C(N)=O)c1.
What is the InChIKey of [3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate?
The InChIKey is UBLCFAGHMMYZJE-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32F3N3O3/c1-6-29(38)40-22-8-10-24(26(15-22)30(35)39)28(11-17(2)3)37-27-13-19(5)25(14-20(27)16-36-37)23-9-7-21(12-18(23)4)31(32,33)34/h7-10,12-17,28H,6,11H2,1-5H3,(H2,35,39)/t28-/m0/s1.
What are the key properties of [3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate?
[3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate has a molecular weight of 551.61 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate is sourced from PubChem (CID 175244965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).