4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide

C27H27ClF2N4O2 — CID 42710305

IUPAC4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H27ClF2N4O2/c28-22-4-1-3-21(17-22)26(35)34(19-20-7-9-23(29)10-8-20)16-13-32-11-14-33(15-12-32)27(36)31-25-6-2-5-24(30)18-25/h1-10,17-18H,11-16,19H2,(H,31,36)
InChIKeyOSIRTOWXBMYPLS-UHFFFAOYSA-N
MW512.99 g/mol
LogP5.11
Rot. Bonds7

About 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide

4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide (PubChem CID 42710305) has the molecular formula C27H27ClF2N4O2 and a molecular weight of 512.99 g/mol. Its IUPAC name is 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
PubChem CID42710305
Molecular FormulaC27H27ClF2N4O2
Molecular Weight512.99 g/mol
Exact Mass512.18
IUPAC Name4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H27ClF2N4O2/c28-22-4-1-3-21(17-22)26(35)34(19-20-7-9-23(29)10-8-20)16-13-32-11-14-33(15-12-32)27(36)31-25-6-2-5-24(30)18-25/h1-10,17-18H,11-16,19H2,(H,31,36)
InChIKeyOSIRTOWXBMYPLS-UHFFFAOYSA-N
XLogP5.11
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 42710306
N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709979
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 42710309
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 1061123
N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide
CID 42725141
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709985
4-[2-(4-chlorophenyl)ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113109928
3-chloro-N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42725148
N-(3-chlorophenyl)-4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carboxamide
CID 23794104
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide
CID 42709871
N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709975
4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide (CID 42710305) is 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1cccc(F)c1)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is OSIRTOWXBMYPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O2/c28-22-4-1-3-21(17-22)26(35)34(19-20-7-9-23(29)10-8-20)16-13-32-11-14-33(15-12-32)27(36)31-25-6-2-5-24(30)18-25/h1-10,17-18H,11-16,19H2,(H,31,36).
What are the key properties of 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 512.99 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42710305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).