5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide

C23H23F6N3O3 — CID 5134042

IUPAC5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCOCCNC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCCC1
InChIInChI=1S/C23H23F6N3O3/c1-35-9-6-30-21(34)18-13-17(4-5-19(18)32-7-2-3-8-32)31-20(33)14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h4-5,10-13H,2-3,6-9H2,1H3,(H,30,34)(H,31,33)
InChIKeyZTTIYSJXXBMTGT-UHFFFAOYSA-N
MW503.44 g/mol
LogP4.95
Rot. Bonds7

About 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide

5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 5134042) has the molecular formula C23H23F6N3O3 and a molecular weight of 503.44 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID5134042
Molecular FormulaC23H23F6N3O3
Molecular Weight503.44 g/mol
Exact Mass503.16
IUPAC Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCOCCNC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCCC1
InChIInChI=1S/C23H23F6N3O3/c1-35-9-6-30-21(34)18-13-17(4-5-19(18)32-7-2-3-8-32)31-20(33)14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h4-5,10-13H,2-3,6-9H2,1H3,(H,30,34)(H,31,33)
InChIKeyZTTIYSJXXBMTGT-UHFFFAOYSA-N
XLogP4.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755996
5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 42661850
5-[(4-bromobenzoyl)amino]-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 3349119
5-[(4-ethylbenzoyl)amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5135806
3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 4528462
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 3950212
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 3905630
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 4242222
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756347
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 3588490
N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4008168
N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42751288

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide (CID 5134042) is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide is COCCNC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCCC1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is ZTTIYSJXXBMTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N3O3/c1-35-9-6-30-21(34)18-13-17(4-5-19(18)32-7-2-3-8-32)31-20(33)14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h4-5,10-13H,2-3,6-9H2,1H3,(H,30,34)(H,31,33).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide?
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 503.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 5134042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).