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

C22H24F3N3O3 — CID 508741

IUPACN-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C22H24F3N3O3/c1-31-19-7-2-4-15(10-19)13-28-9-8-18(14-28)27-20(29)12-26-21(30)16-5-3-6-17(11-16)22(23,24)25/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,26,30)(H,27,29)/t18-/m1/s1
InChIKeyPFBSTWIIFXZIAD-GOSISDBHSA-N
MW435.45 g/mol
LogP2.83
Rot. Bonds7

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

N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 508741) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID508741
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC NameN-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C22H24F3N3O3/c1-31-19-7-2-4-15(10-19)13-28-9-8-18(14-28)27-20(29)12-26-21(30)16-5-3-6-17(11-16)22(23,24)25/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,26,30)(H,27,29)/t18-/m1/s1
InChIKeyPFBSTWIIFXZIAD-GOSISDBHSA-N
XLogP2.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 18426147
N-[2-oxo-2-[[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 508875
N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 86757903
N-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-3-(trifluoromethoxy)benzamide
CID 508745
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
3-ethoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55945762
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-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
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-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787274
N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46842382

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 508741) is N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1cccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PFBSTWIIFXZIAD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-31-19-7-2-4-15(10-19)13-28-9-8-18(14-28)27-20(29)12-26-21(30)16-5-3-6-17(11-16)22(23,24)25/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,26,30)(H,27,29)/t18-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 435.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 508741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).