N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide

C18H20ClFN4O — CID 94659172

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN4O/c1-13(14-5-6-16(20)15(19)12-14)22-18(25)24-10-8-23(9-11-24)17-4-2-3-7-21-17/h2-7,12-13H,8-11H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyNDCDVJSACWGYAW-ZDUSSCGKSA-N
MW362.84 g/mol
LogP3.47
Rot. Bonds3

About N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide

N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide (PubChem CID 94659172) has the molecular formula C18H20ClFN4O and a molecular weight of 362.84 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
PubChem CID94659172
Molecular FormulaC18H20ClFN4O
Molecular Weight362.84 g/mol
Exact Mass362.13
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN4O/c1-13(14-5-6-16(20)15(19)12-14)22-18(25)24-10-8-23(9-11-24)17-4-2-3-7-21-17/h2-7,12-13H,8-11H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyNDCDVJSACWGYAW-ZDUSSCGKSA-N
XLogP3.47
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786
4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 124626621
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
4-(3-chlorophenyl)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]piperazine-1-carboxamide
CID 25336780
N-[1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53368538
methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate
CID 124562986
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-[2-(ethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 86838472
N-pentan-3-yl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 47151884
2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 94333134
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 94333135
4-(3-fluoro-2-pyridinyl)-N-(1-pyridin-2-ylethyl)piperazine-1-carboxamide
CID 146123535
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 132992780

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide (CID 94659172) is N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide?
The InChIKey is NDCDVJSACWGYAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20ClFN4O/c1-13(14-5-6-16(20)15(19)12-14)22-18(25)24-10-8-23(9-11-24)17-4-2-3-7-21-17/h2-7,12-13H,8-11H2,1H3,(H,22,25)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide has a molecular weight of 362.84 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 94659172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).