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

C25H31F2N3O3 — CID 45222232

IUPAC(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN1C[C@H](NCc2ccc(F)cc2F)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H31F2N3O3/c1-16(2)13-30-14-20(29-12-18-4-5-19(26)10-21(18)27)11-22(30)25(31)28-8-7-17-3-6-23-24(9-17)33-15-32-23/h3-6,9-10,16,20,22,29H,7-8,11-15H2,1-2H3,(H,28,31)/t20-,22+/m1/s1
InChIKeyFNQJSCKSBADSBV-IRLDBZIGSA-N
MW459.54 g/mol
LogP3.24
Rot. Bonds9

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

(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 45222232) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID45222232
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN1C[C@H](NCc2ccc(F)cc2F)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H31F2N3O3/c1-16(2)13-30-14-20(29-12-18-4-5-19(26)10-21(18)27)11-22(30)25(31)28-8-7-17-3-6-23-24(9-17)33-15-32-23/h3-6,9-10,16,20,22,29H,7-8,11-15H2,1-2H3,(H,28,31)/t20-,22+/m1/s1
InChIKeyFNQJSCKSBADSBV-IRLDBZIGSA-N
XLogP3.24
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.24
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,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45241902
(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-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 28908327
(2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45220586
(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,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
(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,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45236179
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
CID 45238243
(2S,4R)-4-[(2,4-difluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 118758712

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 45222232) is (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide is CC(C)CN1C[C@H](NCc2ccc(F)cc2F)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is FNQJSCKSBADSBV-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-16(2)13-30-14-20(29-12-18-4-5-19(26)10-21(18)27)11-22(30)25(31)28-8-7-17-3-6-23-24(9-17)33-15-32-23/h3-6,9-10,16,20,22,29H,7-8,11-15H2,1-2H3,(H,28,31)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 3.24, 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]-4-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45222232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).