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

C25H30F3N3O3 — CID 45250777

IUPAC(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESCC(C)N1C[C@H](NCc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H30F3N3O3/c1-16(2)31-14-20(30-13-18-4-3-5-19(10-18)25(26,27)28)12-21(31)24(32)29-9-8-17-6-7-22-23(11-17)34-15-33-22/h3-7,10-11,16,20-21,30H,8-9,12-15H2,1-2H3,(H,29,32)/t20-,21+/m1/s1
InChIKeyRPIDMHWKNMDMDU-RTWAWAEBSA-N
MW477.53 g/mol
LogP3.73
Rot. Bonds8

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

(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (PubChem CID 45250777) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
PubChem CID45250777
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESCC(C)N1C[C@H](NCc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H30F3N3O3/c1-16(2)31-14-20(30-13-18-4-3-5-19(10-18)25(26,27)28)12-21(31)24(32)29-9-8-17-6-7-22-23(11-17)34-15-33-22/h3-7,10-11,16,20-21,30H,8-9,12-15H2,1-2H3,(H,29,32)/t20-,21+/m1/s1
InChIKeyRPIDMHWKNMDMDU-RTWAWAEBSA-N
XLogP3.73
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 28908327
(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]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45222232
(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)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45222870
(2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 45251677
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680343
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149050

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (CID 45250777) is (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is CC(C)N1C[C@H](NCc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The InChIKey is RPIDMHWKNMDMDU-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-16(2)31-14-20(30-13-18-4-3-5-19(10-18)25(26,27)28)12-21(31)24(32)29-9-8-17-6-7-22-23(11-17)34-15-33-22/h3-7,10-11,16,20-21,30H,8-9,12-15H2,1-2H3,(H,29,32)/t20-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide has a molecular weight of 477.53 g/mol, XLogP of 3.73, 8 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-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45250777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).