N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide

C25H25ClFN3O — CID 92768403

IUPACN-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)N1CCN([C@@H](c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H25ClFN3O/c26-22-10-6-19(7-11-22)18-28-25(31)30-16-14-29(15-17-30)24(20-4-2-1-3-5-20)21-8-12-23(27)13-9-21/h1-13,24H,14-18H2,(H,28,31)/t24-/m0/s1
InChIKeyPZGOXKFOHYIBBE-DEOSSOPVSA-N
MW437.95 g/mol
LogP5.10
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide

N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide (PubChem CID 92768403) has the molecular formula C25H25ClFN3O and a molecular weight of 437.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
PubChem CID92768403
Molecular FormulaC25H25ClFN3O
Molecular Weight437.95 g/mol
Exact Mass437.17
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)N1CCN([C@@H](c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H25ClFN3O/c26-22-10-6-19(7-11-22)18-28-25(31)30-16-14-29(15-17-30)24(20-4-2-1-3-5-20)21-8-12-23(27)13-9-21/h1-13,24H,14-18H2,(H,28,31)/t24-/m0/s1
InChIKeyPZGOXKFOHYIBBE-DEOSSOPVSA-N
XLogP5.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92767870
4-benzhydryl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 86912557
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46100709
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 2011627
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078
4-[(R)-(4-chlorophenyl)-phenylmethyl]-N-(2-fluoro-5-methylphenyl)piperazine-1-carboxamide
CID 92768972
4-[(4-chlorophenyl)-phenylmethyl]-N-cyclopentylpiperazine-1-carboxamide
CID 46100874
4-benzhydryl-N-(3-hydroxy-2-oxopropyl)piperazine-1-carboxamide
CID 167594860
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide
CID 24781357
4-(2,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107693

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide (CID 92768403) is N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide is O=C(NCc1ccc(Cl)cc1)N1CCN([C@@H](c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide?
The InChIKey is PZGOXKFOHYIBBE-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25ClFN3O/c26-22-10-6-19(7-11-22)18-28-25(31)30-16-14-29(15-17-30)24(20-4-2-1-3-5-20)21-8-12-23(27)13-9-21/h1-13,24H,14-18H2,(H,28,31)/t24-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide?
N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide has a molecular weight of 437.95 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide is sourced from PubChem (CID 92768403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).