2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide

C24H29F2N5O4 — CID 134584835

IUPAC2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)Nc2cccc(OC)c2)C(Cc2ccc(C(=O)NNC(=O)C(F)F)cc2)C1
InChIInChI=1S/C24H29F2N5O4/c1-3-30-11-12-31(24(34)27-18-5-4-6-20(14-18)35-2)19(15-30)13-16-7-9-17(10-8-16)22(32)28-29-23(33)21(25)26/h4-10,14,19,21H,3,11-13,15H2,1-2H3,(H,27,34)(H,28,32)(H,29,33)
InChIKeyAHCRYCCXTNOQFI-UHFFFAOYSA-N
MW489.52 g/mol
LogP2.50
Rot. Bonds7

About 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide

2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 134584835) has the molecular formula C24H29F2N5O4 and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
PubChem CID134584835
Molecular FormulaC24H29F2N5O4
Molecular Weight489.52 g/mol
Exact Mass489.22
IUPAC Name2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)Nc2cccc(OC)c2)C(Cc2ccc(C(=O)NNC(=O)C(F)F)cc2)C1
InChIInChI=1S/C24H29F2N5O4/c1-3-30-11-12-31(24(34)27-18-5-4-6-20(14-18)35-2)19(15-30)13-16-7-9-17(10-8-16)22(32)28-29-23(33)21(25)26/h4-10,14,19,21H,3,11-13,15H2,1-2H3,(H,27,34)(H,28,32)(H,29,33)
InChIKeyAHCRYCCXTNOQFI-UHFFFAOYSA-N
XLogP2.50
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid
CID 70198251
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
methyl N-[3-[(4-ethyl-2-methylpiperazine-1-carbonyl)amino]phenyl]carbamate
CID 136571796
(2R)-N-(3-acetylphenyl)-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 96998424
3-(4-ethylpiperazine-1-carbonyl)-N-(3-methoxyphenyl)benzamide
CID 109053712
2-(aminomethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63765209
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 36875241
N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
CID 47090396
4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 75449592
(3R,4S)-4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 97261232
N-(3-methoxyphenyl)-4-(4-methylpentyl)piperazine-1-carboxamide
CID 59413874

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide (CID 134584835) is 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide is CCN1CCN(C(=O)Nc2cccc(OC)c2)C(Cc2ccc(C(=O)NNC(=O)C(F)F)cc2)C1.
What is the InChIKey of 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is AHCRYCCXTNOQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O4/c1-3-30-11-12-31(24(34)27-18-5-4-6-20(14-18)35-2)19(15-30)13-16-7-9-17(10-8-16)22(32)28-29-23(33)21(25)26/h4-10,14,19,21H,3,11-13,15H2,1-2H3,(H,27,34)(H,28,32)(H,29,33).
What are the key properties of 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide?
2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 134584835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).