(2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride

C20H23Cl2F2N3O — CID 139997829

IUPAC(2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)Cc1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C20H22ClF2N3O.ClH/c1-13-9-15(22)4-5-16(13)19-11-24-7-8-26(19)20(27)25(2)12-14-3-6-18(23)17(21)10-14;/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3;1H/t19-;/m1./s1
InChIKeyIYWLUVIQBDSKBW-FSRHSHDFSA-N
MW430.33 g/mol
LogP4.55
Rot. Bonds3

About (2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride

(2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride (PubChem CID 139997829) has the molecular formula C20H23Cl2F2N3O and a molecular weight of 430.33 g/mol. Its IUPAC name is (2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride
PubChem CID139997829
Molecular FormulaC20H23Cl2F2N3O
Molecular Weight430.33 g/mol
Exact Mass429.12
IUPAC Name(2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)Cc1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C20H22ClF2N3O.ClH/c1-13-9-15(22)4-5-16(13)19-11-24-7-8-26(19)20(27)25(2)12-14-3-6-18(23)17(21)10-14;/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3;1H/t19-;/m1./s1
InChIKeyIYWLUVIQBDSKBW-FSRHSHDFSA-N
XLogP4.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide
CID 90815713
2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 22037098
N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide
CID 10136244
N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide
CID 91370503
(4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide
CID 10196686
(2R,4S)-4-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2R,4R)-4-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;tetrahydrochloride
CID 158701872
(2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 91118928
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(diethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2S,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(diethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;dihydrochloride
CID 161010270
N-[(3-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 28802293
(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 91186514
(2R,4S)-4-(azepan-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2S,4R)-4-(azepan-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;tetrahydrochloride
CID 162038775
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide
CID 10129122

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride (CID 139997829) is (2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride is Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)Cc1ccc(F)c(Cl)c1.Cl.
What is the InChIKey of (2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is IYWLUVIQBDSKBW-FSRHSHDFSA-N. The full InChI is InChI=1S/C20H22ClF2N3O.ClH/c1-13-9-15(22)4-5-16(13)19-11-24-7-8-26(19)20(27)25(2)12-14-3-6-18(23)17(21)10-14;/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3;1H/t19-;/m1./s1.
What are the key properties of (2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride?
(2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 430.33 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 139997829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).