N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide

C29H25ClF7N3O2 — CID 42725141

IUPACN-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H25ClF7N3O2/c30-24-3-1-2-20(16-24)26(41)40(18-19-4-6-25(31)7-5-19)13-10-38-8-11-39(12-9-38)27(42)21-14-22(28(32,33)34)17-23(15-21)29(35,36)37/h1-7,14-17H,8-13,18H2
InChIKeyQKVJRDVUSJXGQL-UHFFFAOYSA-N
MW615.98 g/mol
LogP6.62
Rot. Bonds7

About N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide

N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 42725141) has the molecular formula C29H25ClF7N3O2 and a molecular weight of 615.98 g/mol. Its IUPAC name is N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID42725141
Molecular FormulaC29H25ClF7N3O2
Molecular Weight615.98 g/mol
Exact Mass615.15
IUPAC NameN-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H25ClF7N3O2/c30-24-3-1-2-20(16-24)26(41)40(18-19-4-6-25(31)7-5-19)13-10-38-8-11-39(12-9-38)27(42)21-14-22(28(32,33)34)17-23(15-21)29(35,36)37/h1-7,14-17H,8-13,18H2
InChIKeyQKVJRDVUSJXGQL-UHFFFAOYSA-N
XLogP6.62
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.98
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
3-chloro-N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42725148
N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 42709697
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 42710306
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide
CID 42709840
N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 42710281
N-[(4-fluorophenyl)methyl]-2-methyl-N-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]benzamide
CID 42710813
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 33138783
N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709979
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 80661118

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide (CID 42725141) is N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is QKVJRDVUSJXGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF7N3O2/c30-24-3-1-2-20(16-24)26(41)40(18-19-4-6-25(31)7-5-19)13-10-38-8-11-39(12-9-38)27(42)21-14-22(28(32,33)34)17-23(15-21)29(35,36)37/h1-7,14-17H,8-13,18H2.
What are the key properties of N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide?
N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 615.98 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 42725141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).