4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid

C30H29ClF3N3O4 — CID 67527712

IUPAC4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)cc2Cl)ccc1C(=O)O
InChIInChI=1S/C30H29ClF3N3O4/c1-18(2)23-15-35-37(26-7-5-6-8-28(26)41-30(32,33)34)27(23)17-40-21-10-12-25(24(31)14-21)36(4)16-20-9-11-22(29(38)39)19(3)13-20/h5-15,18H,16-17H2,1-4H3,(H,38,39)
InChIKeyZUPWUPVSHPLQQP-UHFFFAOYSA-N
MW588.03 g/mol
LogP7.77
Rot. Bonds10

About 4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid

4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid (PubChem CID 67527712) has the molecular formula C30H29ClF3N3O4 and a molecular weight of 588.03 g/mol. Its IUPAC name is 4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid
PubChem CID67527712
Molecular FormulaC30H29ClF3N3O4
Molecular Weight588.03 g/mol
Exact Mass587.18
IUPAC Name4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)cc2Cl)ccc1C(=O)O
InChIInChI=1S/C30H29ClF3N3O4/c1-18(2)23-15-35-37(26-7-5-6-8-28(26)41-30(32,33)34)27(23)17-40-21-10-12-25(24(31)14-21)36(4)16-20-9-11-22(29(38)39)19(3)13-20/h5-15,18H,16-17H2,1-4H3,(H,38,39)
InChIKeyZUPWUPVSHPLQQP-UHFFFAOYSA-N
XLogP7.77
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.03
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid (CID 67527712) is 4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid is Cc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)cc2Cl)ccc1C(=O)O.
What is the InChIKey of 4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid?
The InChIKey is ZUPWUPVSHPLQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O4/c1-18(2)23-15-35-37(26-7-5-6-8-28(26)41-30(32,33)34)27(23)17-40-21-10-12-25(24(31)14-21)36(4)16-20-9-11-22(29(38)39)19(3)13-20/h5-15,18H,16-17H2,1-4H3,(H,38,39).
What are the key properties of 4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid?
4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid has a molecular weight of 588.03 g/mol, XLogP of 7.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 67527712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).