N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride

C27H32ClF3N4O2 — CID 168787929

IUPACN-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride
SMILESCN1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC(C(F)(F)F)C2)C(c2ccccc2)C1.Cl
InChIInChI=1S/C27H31F3N4O2.ClH/c1-32-13-14-34(24(17-32)18-5-3-2-4-6-18)26(36)22-10-9-21(31-25(35)19-7-8-19)15-23(22)33-12-11-20(16-33)27(28,29)30;/h2-6,9-10,15,19-20,24H,7-8,11-14,16-17H2,1H3,(H,31,35);1H
InChIKeyLOVFUHKVGLMZNG-UHFFFAOYSA-N
MW537.03 g/mol
LogP4.97
Rot. Bonds5

About N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride

N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride (PubChem CID 168787929) has the molecular formula C27H32ClF3N4O2 and a molecular weight of 537.03 g/mol. Its IUPAC name is N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride
PubChem CID168787929
Molecular FormulaC27H32ClF3N4O2
Molecular Weight537.03 g/mol
Exact Mass536.22
IUPAC NameN-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride
SMILESCN1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC(C(F)(F)F)C2)C(c2ccccc2)C1.Cl
InChIInChI=1S/C27H31F3N4O2.ClH/c1-32-13-14-34(24(17-32)18-5-3-2-4-6-18)26(36)22-10-9-21(31-25(35)19-7-8-19)15-23(22)33-12-11-20(16-33)27(28,29)30;/h2-6,9-10,15,19-20,24H,7-8,11-14,16-17H2,1H3,(H,31,35);1H
InChIKeyLOVFUHKVGLMZNG-UHFFFAOYSA-N
XLogP4.97
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.03
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride?
The IUPAC name of N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride (CID 168787929) is N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride.
What is the SMILES notation for N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride?
The canonical SMILES for N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride is CN1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC(C(F)(F)F)C2)C(c2ccccc2)C1.Cl.
What is the InChIKey of N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride?
The InChIKey is LOVFUHKVGLMZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2.ClH/c1-32-13-14-34(24(17-32)18-5-3-2-4-6-18)26(36)22-10-9-21(31-25(35)19-7-8-19)15-23(22)33-12-11-20(16-33)27(28,29)30;/h2-6,9-10,15,19-20,24H,7-8,11-14,16-17H2,1H3,(H,31,35);1H.
What are the key properties of N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride?
N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride has a molecular weight of 537.03 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide;hydrochloride is sourced from PubChem (CID 168787929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).