N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride

C30H35ClF3N3O — CID 155534186

IUPACN-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C30H34F3N3O.ClH/c1-2-18-36(21-25-20-27(25)22-12-14-26(15-13-22)30(31,32)33)19-6-5-17-35-29(37)24-10-8-23(9-11-24)28-7-3-4-16-34-28;/h3-4,7-16,25,27H,2,5-6,17-21H2,1H3,(H,35,37);1H
InChIKeyZPFCVRSVVBBMQM-UHFFFAOYSA-N
MW546.08 g/mol
LogP7.21
Rot. Bonds12

About N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride

N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride (PubChem CID 155534186) has the molecular formula C30H35ClF3N3O and a molecular weight of 546.08 g/mol. Its IUPAC name is N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
PubChem CID155534186
Molecular FormulaC30H35ClF3N3O
Molecular Weight546.08 g/mol
Exact Mass545.24
IUPAC NameN-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C30H34F3N3O.ClH/c1-2-18-36(21-25-20-27(25)22-12-14-26(15-13-22)30(31,32)33)19-6-5-17-35-29(37)24-10-8-23(9-11-24)28-7-3-4-16-34-28;/h3-4,7-16,25,27H,2,5-6,17-21H2,1H3,(H,35,37);1H
InChIKeyZPFCVRSVVBBMQM-UHFFFAOYSA-N
XLogP7.21
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.08
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
The IUPAC name of N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride (CID 155534186) is N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride is CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
The InChIKey is ZPFCVRSVVBBMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O.ClH/c1-2-18-36(21-25-20-27(25)22-12-14-26(15-13-22)30(31,32)33)19-6-5-17-35-29(37)24-10-8-23(9-11-24)28-7-3-4-16-34-28;/h3-4,7-16,25,27H,2,5-6,17-21H2,1H3,(H,35,37);1H.
What are the key properties of N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride has a molecular weight of 546.08 g/mol, XLogP of 7.21, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 155534186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).