N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide

C27H34N4O2 — CID 170160110

IUPACN-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
SMILESCc1cccc([C@H]2CN(C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)c1
InChIInChI=1S/C27H34N4O2/c1-19-6-5-7-21(16-19)25-18-29(2)14-15-31(25)27(33)23-11-10-22(28-26(32)20-8-9-20)17-24(23)30-12-3-4-13-30/h5-7,10-11,16-17,20,25H,3-4,8-9,12-15,18H2,1-2H3,(H,28,32)/t25-/m1/s1
InChIKeyAXNXSQLOGKXAKV-RUZDIDTESA-N
MW446.60 g/mol
LogP4.07
Rot. Bonds5

About N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide

N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide (PubChem CID 170160110) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
PubChem CID170160110
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
SMILESCc1cccc([C@H]2CN(C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)c1
InChIInChI=1S/C27H34N4O2/c1-19-6-5-7-21(16-19)25-18-29(2)14-15-31(25)27(33)23-11-10-22(28-26(32)20-8-9-20)17-24(23)30-12-3-4-13-30/h5-7,10-11,16-17,20,25H,3-4,8-9,12-15,18H2,1-2H3,(H,28,32)/t25-/m1/s1
InChIKeyAXNXSQLOGKXAKV-RUZDIDTESA-N
XLogP4.07
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036127
N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen
CID 157036321
N-[4-[2-(4-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 167526089
N-[3-(azepan-1-yl)-4-(4-methyl-2-pyridin-2-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036238
N-[4-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160660
N-[3-(azepan-1-yl)-4-[2-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036289
tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate
CID 170160230
N-[3-(dimethylamino)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036333
N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160603
4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-pyrrolidin-1-ylbenzonitrile
CID 167526111
tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 167526010
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 157036360

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide (CID 170160110) is N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide is Cc1cccc([C@H]2CN(C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)c1.
What is the InChIKey of N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide?
The InChIKey is AXNXSQLOGKXAKV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H34N4O2/c1-19-6-5-7-21(16-19)25-18-29(2)14-15-31(25)27(33)23-11-10-22(28-26(32)20-8-9-20)17-24(23)30-12-3-4-13-30/h5-7,10-11,16-17,20,25H,3-4,8-9,12-15,18H2,1-2H3,(H,28,32)/t25-/m1/s1.
What are the key properties of N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide?
N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide has a molecular weight of 446.60 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 170160110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).