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

C26H27F6N3O2 — CID 3950212

IUPAC5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NC2CCCCC2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6N3O2/c27-25(28,29)17-12-16(13-18(14-17)26(30,31)32)23(36)34-20-8-9-22(35-10-4-5-11-35)21(15-20)24(37)33-19-6-2-1-3-7-19/h8-9,12-15,19H,1-7,10-11H2,(H,33,37)(H,34,36)
InChIKeyQYQKAOWXZKMZRA-UHFFFAOYSA-N
MW527.51 g/mol
LogP6.64
Rot. Bonds5

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

5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 3950212) has the molecular formula C26H27F6N3O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
PubChem CID3950212
Molecular FormulaC26H27F6N3O2
Molecular Weight527.51 g/mol
Exact Mass527.20
IUPAC Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NC2CCCCC2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6N3O2/c27-25(28,29)17-12-16(13-18(14-17)26(30,31)32)23(36)34-20-8-9-22(35-10-4-5-11-35)21(15-20)24(37)33-19-6-2-1-3-7-19/h8-9,12-15,19H,1-7,10-11H2,(H,33,37)(H,34,36)
InChIKeyQYQKAOWXZKMZRA-UHFFFAOYSA-N
XLogP6.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42659847
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
5-[(4-chlorobenzoyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064480
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 5206586
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5134042
5-[(3-chlorobenzoyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42659848
5-(tert-butylcarbamoylamino)-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752999
5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064488
5-(3-cyclopentylpropanoylamino)-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide
CID 1063518
N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(4-methylpiperidin-1-yl)benzamide
CID 4265195
5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752807
5-benzamido-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 3875300

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide (CID 3950212) is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(N2CCCC2)c(C(=O)NC2CCCCC2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is QYQKAOWXZKMZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N3O2/c27-25(28,29)17-12-16(13-18(14-17)26(30,31)32)23(36)34-20-8-9-22(35-10-4-5-11-35)21(15-20)24(37)33-19-6-2-1-3-7-19/h8-9,12-15,19H,1-7,10-11H2,(H,33,37)(H,34,36).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 527.51 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3950212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).