N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide

C31H38FN3O — CID 69099841

IUPACN,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2ccccc2)N2C[C@H](C)N(Cc3cccc(F)c3)C[C@H]2C)cc1
InChIInChI=1S/C31H38FN3O/c1-5-33(6-2)31(36)28-17-15-27(16-18-28)30(26-12-8-7-9-13-26)35-21-23(3)34(20-24(35)4)22-25-11-10-14-29(32)19-25/h7-19,23-24,30H,5-6,20-22H2,1-4H3/t23-,24+,30?/m0/s1
InChIKeyKEXJLZMJVOTFOY-CJFSVXMISA-N
MW487.66 g/mol
LogP5.99
Rot. Bonds8

About N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide

N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide (PubChem CID 69099841) has the molecular formula C31H38FN3O and a molecular weight of 487.66 g/mol. Its IUPAC name is N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
PubChem CID69099841
Molecular FormulaC31H38FN3O
Molecular Weight487.66 g/mol
Exact Mass487.30
IUPAC NameN,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2ccccc2)N2C[C@H](C)N(Cc3cccc(F)c3)C[C@H]2C)cc1
InChIInChI=1S/C31H38FN3O/c1-5-33(6-2)31(36)28-17-15-27(16-18-28)30(26-12-8-7-9-13-26)35-21-23(3)34(20-24(35)4)22-25-11-10-14-29(32)19-25/h7-19,23-24,30H,5-6,20-22H2,1-4H3/t23-,24+,30?/m0/s1
InChIKeyKEXJLZMJVOTFOY-CJFSVXMISA-N
XLogP5.99
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-4-[(R)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278822
N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 89419360
N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide
CID 58815954
1-[4-[(S)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 159187189
4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10720177
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822
3-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 59639509
4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide;4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 160571913
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278823
4-[[(2R,5R)-2,5-dimethyl-4-propylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 71171856
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide
CID 159128336

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide (CID 69099841) is N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide is CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2C[C@H](C)N(Cc3cccc(F)c3)C[C@H]2C)cc1.
What is the InChIKey of N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide?
The InChIKey is KEXJLZMJVOTFOY-CJFSVXMISA-N. The full InChI is InChI=1S/C31H38FN3O/c1-5-33(6-2)31(36)28-17-15-27(16-18-28)30(26-12-8-7-9-13-26)35-21-23(3)34(20-24(35)4)22-25-11-10-14-29(32)19-25/h7-19,23-24,30H,5-6,20-22H2,1-4H3/t23-,24+,30?/m0/s1.
What are the key properties of N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide?
N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide has a molecular weight of 487.66 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide is sourced from PubChem (CID 69099841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).