N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide

C26H31ClN4O2 — CID 170160603

IUPACN-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Cl)cc([C@H]2CNCCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)c1
InChIInChI=1S/C26H31ClN4O2/c1-17-12-19(14-20(27)13-17)24-16-28-8-11-31(24)26(33)22-7-6-21(29-25(32)18-4-5-18)15-23(22)30-9-2-3-10-30/h6-7,12-15,18,24,28H,2-5,8-11,16H2,1H3,(H,29,32)/t24-/m1/s1
InChIKeyRDEOVFXDLWOMQT-XMMPIXPASA-N
MW467.01 g/mol
LogP4.38
Rot. Bonds5

About N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide

N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide (PubChem CID 170160603) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
PubChem CID170160603
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC NameN-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Cl)cc([C@H]2CNCCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)c1
InChIInChI=1S/C26H31ClN4O2/c1-17-12-19(14-20(27)13-17)24-16-28-8-11-31(24)26(33)22-7-6-21(29-25(32)18-4-5-18)15-23(22)30-9-2-3-10-30/h6-7,12-15,18,24,28H,2-5,8-11,16H2,1H3,(H,29,32)/t24-/m1/s1
InChIKeyRDEOVFXDLWOMQT-XMMPIXPASA-N
XLogP4.38
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160110
N-[4-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160660
N-[4-[2-(4-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 167526089
N-[3-(azepan-1-yl)-4-(piperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 53146022
N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036127
tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate
CID 170160230
N-[3-(azepan-1-yl)-4-[2-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036289
N-[3-(azepan-1-yl)-4-(4-methyl-2-pyridin-2-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036238
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
CID 157036231
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
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide (CID 170160603) is N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide is Cc1cc(Cl)cc([C@H]2CNCCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)c1.
What is the InChIKey of N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide?
The InChIKey is RDEOVFXDLWOMQT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-17-12-19(14-20(27)13-17)24-16-28-8-11-31(24)26(33)22-7-6-21(29-25(32)18-4-5-18)15-23(22)30-9-2-3-10-30/h6-7,12-15,18,24,28H,2-5,8-11,16H2,1H3,(H,29,32)/t24-/m1/s1.
What are the key properties of N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide?
N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide has a molecular weight of 467.01 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 170160603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).