1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H29F3N4O2 — CID 118355790

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccc3)c2)c1
InChIInChI=1S/C30H29F3N4O2/c31-30(32,33)27-18-26(37(36-27)25-11-4-6-21(16-25)19-34)28(38)35-24-10-5-9-23(17-24)29(39,15-14-20-12-13-20)22-7-2-1-3-8-22/h1-11,16-18,20,39H,12-15,19,34H2,(H,35,38)
InChIKeyDCGYPXFSNPCKGX-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.03
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355790) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355790
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccc3)c2)c1
InChIInChI=1S/C30H29F3N4O2/c31-30(32,33)27-18-26(37(36-27)25-11-4-6-21(16-25)19-34)28(38)35-24-10-5-9-23(17-24)29(39,15-14-20-12-13-20)22-7-2-1-3-8-22/h1-11,16-18,20,39H,12-15,19,34H2,(H,35,38)
InChIKeyDCGYPXFSNPCKGX-UHFFFAOYSA-N
XLogP6.03
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 126665484
CID 126665484
CID 91884591
CID 91884591
CID 118355605
CID 118355605
CID 118355729
CID 118355729
CID 118355758
CID 118355758
CID 118355764
CID 118355764
CID 118355766
CID 118355766
CID 118355865
CID 118355865
CID 118355889
CID 118355889
CID 118355890
CID 118355890
CID 118355965
CID 118355965
CID 118356067
CID 118356067

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355790) is 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccc3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DCGYPXFSNPCKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c31-30(32,33)27-18-26(37(36-27)25-11-4-6-21(16-25)19-34)28(38)35-24-10-5-9-23(17-24)29(39,15-14-20-12-13-20)22-7-2-1-3-8-22/h1-11,16-18,20,39H,12-15,19,34H2,(H,35,38).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).