(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide

C29H30F3N3O3 — CID 28908327

IUPAC(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccccc1
InChIInChI=1S/C29H30F3N3O3/c30-29(31,32)24-9-5-4-8-22(24)16-34-23-15-25(35(18-23)17-21-6-2-1-3-7-21)28(36)33-13-12-20-10-11-26-27(14-20)38-19-37-26/h1-11,14,23,25,34H,12-13,15-19H2,(H,33,36)/t23-,25+/m1/s1
InChIKeyWIQOWBNZMFKVBA-NOZRDPDXSA-N
MW525.57 g/mol
LogP4.53
Rot. Bonds9

About (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide

(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (PubChem CID 28908327) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
PubChem CID28908327
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC Name(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccccc1
InChIInChI=1S/C29H30F3N3O3/c30-29(31,32)24-9-5-4-8-22(24)16-34-23-15-25(35(18-23)17-21-6-2-1-3-7-21)28(36)33-13-12-20-10-11-26-27(14-20)38-19-37-26/h1-11,14,23,25,34H,12-13,15-19H2,(H,33,36)/t23-,25+/m1/s1
InChIKeyWIQOWBNZMFKVBA-NOZRDPDXSA-N
XLogP4.53
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45236179
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 28955423
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45250777
(2S,4R)-N-methyl-1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 118755358
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45222232
(2S,4R)-N-methyl-1-(pyridin-4-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45249945
(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45222902
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45213868
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-methoxynaphthalen-1-yl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 28957740
2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 25119967
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (CID 28908327) is (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccccc1.
What is the InChIKey of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The InChIKey is WIQOWBNZMFKVBA-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c30-29(31,32)24-9-5-4-8-22(24)16-34-23-15-25(35(18-23)17-21-6-2-1-3-7-21)28(36)33-13-12-20-10-11-26-27(14-20)38-19-37-26/h1-11,14,23,25,34H,12-13,15-19H2,(H,33,36)/t23-,25+/m1/s1.
What are the key properties of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 28908327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).