N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H30F3N3O2 — CID 18426147

IUPACN-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCCc1ccc(CN2CCC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C25H30F3N3O2/c1-2-3-5-18-8-10-19(11-9-18)16-31-13-12-22(17-31)30-23(32)15-29-24(33)20-6-4-7-21(14-20)25(26,27)28/h4,6-11,14,22H,2-3,5,12-13,15-17H2,1H3,(H,29,33)(H,30,32)
InChIKeyCCKKYIFLJOAGAH-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.17
Rot. Bonds9

About N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 18426147) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID18426147
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC NameN-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCCc1ccc(CN2CCC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C25H30F3N3O2/c1-2-3-5-18-8-10-19(11-9-18)16-31-13-12-22(17-31)30-23(32)15-29-24(33)20-6-4-7-21(14-20)25(26,27)28/h4,6-11,14,22H,2-3,5,12-13,15-17H2,1H3,(H,29,33)(H,30,32)
InChIKeyCCKKYIFLJOAGAH-UHFFFAOYSA-N
XLogP4.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 508741
N-[2-oxo-2-[[(3R)-1-[2-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 46840540
N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 86757903
N-[2-oxo-2-[[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 508875
N-[2-[[1-[2-[4-(2-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 75582836
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide
CID 86952550
N-[2-oxo-2-[[(3R)-1-[2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 46842235
N-[2-[[(3R)-1-[2-[1-(4-chlorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46842233
N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
CID 50925073
3-amino-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 119888128
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 18426147) is N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCCc1ccc(CN2CCC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CCKKYIFLJOAGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-2-3-5-18-8-10-19(11-9-18)16-31-13-12-22(17-31)30-23(32)15-29-24(33)20-6-4-7-21(14-20)25(26,27)28/h4,6-11,14,22H,2-3,5,12-13,15-17H2,1H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 461.53 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18426147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).