4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

C21H23ClFN3O — CID 17249741

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H23ClFN3O/c22-20-13-18(23)6-4-17(20)14-25-8-10-26(11-9-25)21(27)24-19-7-5-15-2-1-3-16(15)12-19/h4-7,12-13H,1-3,8-11,14H2,(H,24,27)
InChIKeyYQJFTDCGKMMFHL-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.32
Rot. Bonds3

About 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide (PubChem CID 17249741) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
PubChem CID17249741
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H23ClFN3O/c22-20-13-18(23)6-4-17(20)14-25-8-10-26(11-9-25)21(27)24-19-7-5-15-2-1-3-16(15)12-19/h4-7,12-13H,1-3,8-11,14H2,(H,24,27)
InChIKeyYQJFTDCGKMMFHL-UHFFFAOYSA-N
XLogP4.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 17249562
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436316
2-chloro-N-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzamide
CID 6470489
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 39008817
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
4-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113107729
(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119853344
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293497
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide (CID 17249741) is 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)CCC2)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide?
The InChIKey is YQJFTDCGKMMFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O/c22-20-13-18(23)6-4-17(20)14-25-8-10-26(11-9-25)21(27)24-19-7-5-15-2-1-3-16(15)12-19/h4-7,12-13H,1-3,8-11,14H2,(H,24,27).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide?
4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide has a molecular weight of 387.89 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 17249741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).