N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide

C19H22ClFN4O2 — CID 155749612

IUPACN-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
SMILESCOc1ccc(Cl)c([C@@H](C)NC(=O)N2CCN(c3ccncc3F)CC2)c1
InChIInChI=1S/C19H22ClFN4O2/c1-13(15-11-14(27-2)3-4-16(15)20)23-19(26)25-9-7-24(8-10-25)18-5-6-22-12-17(18)21/h3-6,11-13H,7-10H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyJRJBSPLRAJVVOV-CYBMUJFWSA-N
MW392.86 g/mol
LogP3.48
Rot. Bonds4

About N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide

N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide (PubChem CID 155749612) has the molecular formula C19H22ClFN4O2 and a molecular weight of 392.86 g/mol. Its IUPAC name is N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
PubChem CID155749612
Molecular FormulaC19H22ClFN4O2
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC NameN-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
SMILESCOc1ccc(Cl)c([C@@H](C)NC(=O)N2CCN(c3ccncc3F)CC2)c1
InChIInChI=1S/C19H22ClFN4O2/c1-13(15-11-14(27-2)3-4-16(15)20)23-19(26)25-9-7-24(8-10-25)18-5-6-22-12-17(18)21/h3-6,11-13H,7-10H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyJRJBSPLRAJVVOV-CYBMUJFWSA-N
XLogP3.48
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 174195184
N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 174195525
4-(3-fluoro-4-pyridinyl)-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 155749578
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(1-methylindol-7-yl)ethyl]piperazine-1-carboxamide;4-(3-fluoro-4-pyridinyl)-N-[(1S)-1-(1-methylindol-7-yl)ethyl]piperazine-1-carboxamide
CID 167682098
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide
CID 112831893
N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 155438968
4-(3-fluoro-4-pyridinyl)-N-[(3-methoxyphenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 174195709
(2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 166049471
(2R)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 155749520
N-[1-(2,4-difluorophenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 55472250
4-(2,5-dichlorophenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113603
(2R)-N-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 124872162

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide (CID 155749612) is N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide is COc1ccc(Cl)c([C@@H](C)NC(=O)N2CCN(c3ccncc3F)CC2)c1.
What is the InChIKey of N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The InChIKey is JRJBSPLRAJVVOV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22ClFN4O2/c1-13(15-11-14(27-2)3-4-16(15)20)23-19(26)25-9-7-24(8-10-25)18-5-6-22-12-17(18)21/h3-6,11-13H,7-10H2,1-2H3,(H,23,26)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide?
N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide has a molecular weight of 392.86 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 155749612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).