2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide

C27H29ClF2N4O — CID 30509465

IUPAC2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide
SMILESCN(C)c1ccc([C@H](CNC(=O)c2c(F)cccc2Cl)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H29ClF2N4O/c1-32(2)21-10-6-19(7-11-21)25(18-31-27(35)26-23(28)4-3-5-24(26)30)34-16-14-33(15-17-34)22-12-8-20(29)9-13-22/h3-13,25H,14-18H2,1-2H3,(H,31,35)/t25-/m0/s1
InChIKeyLVSWKANLARRHBV-VWLOTQADSA-N
MW499.01 g/mol
LogP4.98
Rot. Bonds7

About 2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide

2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide (PubChem CID 30509465) has the molecular formula C27H29ClF2N4O and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide
PubChem CID30509465
Molecular FormulaC27H29ClF2N4O
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Name2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide
SMILESCN(C)c1ccc([C@H](CNC(=O)c2c(F)cccc2Cl)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H29ClF2N4O/c1-32(2)21-10-6-19(7-11-21)25(18-31-27(35)26-23(28)4-3-5-24(26)30)34-16-14-33(15-17-34)22-12-8-20(29)9-13-22/h3-13,25H,14-18H2,1-2H3,(H,31,35)/t25-/m0/s1
InChIKeyLVSWKANLARRHBV-VWLOTQADSA-N
XLogP4.98
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 43956934
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide
CID 7496297
2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 43956917
2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 43956969
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide
CID 27420536
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,6-difluorobenzamide
CID 7496717
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
CID 43956957
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 43956967
benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 43957003
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 92693432
[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate
CID 43956984
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 7496319

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide (CID 30509465) is 2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide is CN(C)c1ccc([C@H](CNC(=O)c2c(F)cccc2Cl)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide?
The InChIKey is LVSWKANLARRHBV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClF2N4O/c1-32(2)21-10-6-19(7-11-21)25(18-31-27(35)26-23(28)4-3-5-24(26)30)34-16-14-33(15-17-34)22-12-8-20(29)9-13-22/h3-13,25H,14-18H2,1-2H3,(H,31,35)/t25-/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide?
2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide has a molecular weight of 499.01 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 30509465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).