1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide

C25H29FN4O5 — CID 134085344

IUPAC1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C25H29FN4O5/c1-34-20-10-4-17(5-11-20)24(32)30-13-12-29(25(33)28-19-8-6-18(26)7-9-19)16-22(30)23(31)27-15-21-3-2-14-35-21/h4-11,21-22H,2-3,12-16H2,1H3,(H,27,31)(H,28,33)
InChIKeyBXVDPRMZZBPEKF-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.49
Rot. Bonds6

About 1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide

1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide (PubChem CID 134085344) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide
PubChem CID134085344
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Name1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C25H29FN4O5/c1-34-20-10-4-17(5-11-20)24(32)30-13-12-29(25(33)28-19-8-6-18(26)7-9-19)16-22(30)23(31)27-15-21-3-2-14-35-21/h4-11,21-22H,2-3,12-16H2,1H3,(H,27,31)(H,28,33)
InChIKeyBXVDPRMZZBPEKF-UHFFFAOYSA-N
XLogP2.49
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide
CID 134085417
(2R)-1-N-(4-ethoxyphenyl)-2-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443229
N'-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 2037808
(3S)-8-(cyclobutanecarbonyl)-4-(4-methoxybenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144439
(3R)-8-(cyclobutanecarbonyl)-4-(4-methoxybenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144438
1-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 18154535
(3R)-4-benzoyl-8-(4-methoxybenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478139
(3S)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137987
methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
CID 134085186
4-N-(4-fluorophenyl)-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146968
N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23795706
3-(4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015917

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide?
The IUPAC name of 1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide (CID 134085344) is 1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide?
The canonical SMILES for 1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide is COc1ccc(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2C(=O)NCC2CCCO2)cc1.
What is the InChIKey of 1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide?
The InChIKey is BXVDPRMZZBPEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O5/c1-34-20-10-4-17(5-11-20)24(32)30-13-12-29(25(33)28-19-8-6-18(26)7-9-19)16-22(30)23(31)27-15-21-3-2-14-35-21/h4-11,21-22H,2-3,12-16H2,1H3,(H,27,31)(H,28,33).
What are the key properties of 1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide?
1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide has a molecular weight of 484.53 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 134085344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).