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

C19H22ClFN4O2 — CID 174195184

IUPACN-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
SMILESCOc1ccc(Cl)c([C@@H](C)NC(=O)N2CCN(c3ccnc(F)c3)CC2)c1
InChIInChI=1S/C19H22ClFN4O2/c1-13(16-12-15(27-2)3-4-17(16)20)23-19(26)25-9-7-24(8-10-25)14-5-6-22-18(21)11-14/h3-6,11-13H,7-10H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyPAWXBEDNCPQUBX-CYBMUJFWSA-N
MW392.86 g/mol
LogP3.48
Rot. Bonds4

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

N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide (PubChem CID 174195184) 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-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
PubChem CID174195184
Molecular FormulaC19H22ClFN4O2
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC NameN-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
SMILESCOc1ccc(Cl)c([C@@H](C)NC(=O)N2CCN(c3ccnc(F)c3)CC2)c1
InChIInChI=1S/C19H22ClFN4O2/c1-13(16-12-15(27-2)3-4-17(16)20)23-19(26)25-9-7-24(8-10-25)14-5-6-22-18(21)11-14/h3-6,11-13H,7-10H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyPAWXBEDNCPQUBX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 155749612
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 166049417
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119058491
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide
CID 112831893
N-[(1S)-1-(furan-2-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 94017976
(2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide
CID 155438951
N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 174195371
ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate
CID 114011876
4-(4-methoxyphenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988796
N-[1-(2,4-dimethoxyphenyl)ethyl]azocane-1-carboxamide
CID 87004692
4-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113113244
4-(3-chlorophenyl)-N-[(1S)-1-pyridin-4-ylethyl]piperazine-1-carboxamide
CID 33433718

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide (CID 174195184) is N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide is COc1ccc(Cl)c([C@@H](C)NC(=O)N2CCN(c3ccnc(F)c3)CC2)c1.
What is the InChIKey of N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The InChIKey is PAWXBEDNCPQUBX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22ClFN4O2/c1-13(16-12-15(27-2)3-4-17(16)20)23-19(26)25-9-7-24(8-10-25)14-5-6-22-18(21)11-14/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-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-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-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 174195184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).