4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide

C26H27F2N3O — CID 4988036

IUPAC4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C26H27F2N3O/c1-18-4-3-5-24(19(18)2)29-26(32)31-16-14-30(15-17-31)25(20-6-10-22(27)11-7-20)21-8-12-23(28)13-9-21/h3-13,25H,14-17H2,1-2H3,(H,29,32)
InChIKeyQNFDSBRKDNWUNE-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.52
Rot. Bonds4

About 4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide

4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 4988036) has the molecular formula C26H27F2N3O and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
PubChem CID4988036
Molecular FormulaC26H27F2N3O
Molecular Weight435.52 g/mol
Exact Mass435.21
IUPAC Name4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C26H27F2N3O/c1-18-4-3-5-24(19(18)2)29-26(32)31-16-14-30(15-17-31)25(20-6-10-22(27)11-7-20)21-8-12-23(28)13-9-21/h3-13,25H,14-17H2,1-2H3,(H,29,32)
InChIKeyQNFDSBRKDNWUNE-UHFFFAOYSA-N
XLogP5.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17297980
4-[bis(4-fluorophenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17171393
4-[bis(4-fluorophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 4988040
N-(2-fluoro-5-methylphenyl)-4-[(R)-(4-methylphenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768345
4-[bis(4-fluorophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 4984483
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686
4-benzhydryl-N-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 108871381
N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632114
4-[(R)-(4-chlorophenyl)-phenylmethyl]-N-(2-fluoro-5-methylphenyl)piperazine-1-carboxamide
CID 92768972
N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111604
4-benzhydryl-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2212510
N-(2,3-dimethylphenyl)-4-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111919

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide (CID 4988036) is 4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of 4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is QNFDSBRKDNWUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O/c1-18-4-3-5-24(19(18)2)29-26(32)31-16-14-30(15-17-31)25(20-6-10-22(27)11-7-20)21-8-12-23(28)13-9-21/h3-13,25H,14-17H2,1-2H3,(H,29,32).
What are the key properties of 4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 4988036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).