1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide

C25H39FN4O2 — CID 167290717

IUPAC1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide
SMILESCCC1(C(=O)N(C)CCCN2CCN(c3ccc(F)cc3)C[C@H]2C)CCN(C(C)=O)CC1
InChIInChI=1S/C25H39FN4O2/c1-5-25(11-15-29(16-12-25)21(3)31)24(32)27(4)13-6-14-28-17-18-30(19-20(28)2)23-9-7-22(26)8-10-23/h7-10,20H,5-6,11-19H2,1-4H3/t20-/m1/s1
InChIKeyZOGZQRWWKUETTL-HXUWFJFHSA-N
MW446.61 g/mol
LogP3.22
Rot. Bonds7

About 1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide

1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide (PubChem CID 167290717) has the molecular formula C25H39FN4O2 and a molecular weight of 446.61 g/mol. Its IUPAC name is 1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide
PubChem CID167290717
Molecular FormulaC25H39FN4O2
Molecular Weight446.61 g/mol
Exact Mass446.31
IUPAC Name1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide
SMILESCCC1(C(=O)N(C)CCCN2CCN(c3ccc(F)cc3)C[C@H]2C)CCN(C(C)=O)CC1
InChIInChI=1S/C25H39FN4O2/c1-5-25(11-15-29(16-12-25)21(3)31)24(32)27(4)13-6-14-28-17-18-30(19-20(28)2)23-9-7-22(26)8-10-23/h7-10,20H,5-6,11-19H2,1-4H3/t20-/m1/s1
InChIKeyZOGZQRWWKUETTL-HXUWFJFHSA-N
XLogP3.22
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 165177611
(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327819
methyl (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 166569369
(5R)-3,3-diethyl-5-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
methyl (3R)-3-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 167327851
N-butyl-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylacetamide
CID 109002192
methyl N-[2-[(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]carbamate
CID 167327755
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid)
CID 154889136
[3-ethyl-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 11336840
4-(4-fluorophenyl)-1-methylpiperazine-2-carboxylic acid
CID 66509723
1-(2-fluoroethyl)-2-methyl-4-phenylpiperazine
CID 150779486

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide (CID 167290717) is 1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide is CCC1(C(=O)N(C)CCCN2CCN(c3ccc(F)cc3)C[C@H]2C)CCN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is ZOGZQRWWKUETTL-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H39FN4O2/c1-5-25(11-15-29(16-12-25)21(3)31)24(32)27(4)13-6-14-28-17-18-30(19-20(28)2)23-9-7-22(26)8-10-23/h7-10,20H,5-6,11-19H2,1-4H3/t20-/m1/s1.
What are the key properties of 1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide?
1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 446.61 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-ethyl-N-[3-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]propyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 167290717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).