N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide

C20H22Cl2FN3O — CID 91370503

IUPACN-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide
SMILESCc1cc(F)ccc1N1CCNCC1C(=O)N(C)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H22Cl2FN3O/c1-13-9-16(23)4-6-18(13)26-8-7-24-11-19(26)20(27)25(2)12-14-10-15(21)3-5-17(14)22/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3
InChIKeyHLLWPKSARXLMSA-UHFFFAOYSA-N
MW410.32 g/mol
LogP3.88
Rot. Bonds4

About N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide

N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide (PubChem CID 91370503) has the molecular formula C20H22Cl2FN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide
PubChem CID91370503
Molecular FormulaC20H22Cl2FN3O
Molecular Weight410.32 g/mol
Exact Mass409.11
IUPAC NameN-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide
SMILESCc1cc(F)ccc1N1CCNCC1C(=O)N(C)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H22Cl2FN3O/c1-13-9-16(23)4-6-18(13)26-8-7-24-11-19(26)20(27)25(2)12-14-10-15(21)3-5-17(14)22/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3
InChIKeyHLLWPKSARXLMSA-UHFFFAOYSA-N
XLogP3.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride
CID 139997829
1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid
CID 83488497
(7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide
CID 90815713
(2S)-1-(2,5-dichlorophenyl)-2-methylpiperazine
CID 11492480
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62134144
4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid
CID 68730046
N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 115171586
3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980650
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylazetidine-3-carboxamide
CID 115158922
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone
CID 68727232
N-[(2-chloro-5-fluorophenyl)methyl]-N-methylazetidin-3-amine
CID 102616994

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide?
The IUPAC name of N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide (CID 91370503) is N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide?
The canonical SMILES for N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide is Cc1cc(F)ccc1N1CCNCC1C(=O)N(C)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide?
The InChIKey is HLLWPKSARXLMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O/c1-13-9-16(23)4-6-18(13)26-8-7-24-11-19(26)20(27)25(2)12-14-10-15(21)3-5-17(14)22/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3.
What are the key properties of N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide?
N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide has a molecular weight of 410.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 91370503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).