N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide

C27H31F3N2O5 — CID 162355322

IUPACN-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide
SMILESCCOc1c(F)cccc1C(=O)NC[C@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1C(C)=O
InChIInChI=1S/C27H31F3N2O5/c1-3-35-25-21(5-4-6-22(25)28)26(34)31-13-20-11-19(14-32(20)16(2)33)18-9-10-23(37-27(29)30)24(12-18)36-15-17-7-8-17/h4-6,9-10,12,17,19-20,27H,3,7-8,11,13-15H2,1-2H3,(H,31,34)/t19?,20-/m1/s1
InChIKeyOHTHWKACEDPRMA-GFOWMXPYSA-N
MW520.55 g/mol
LogP4.75
Rot. Bonds11

About N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide

N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide (PubChem CID 162355322) has the molecular formula C27H31F3N2O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide
PubChem CID162355322
Molecular FormulaC27H31F3N2O5
Molecular Weight520.55 g/mol
Exact Mass520.22
IUPAC NameN-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide
SMILESCCOc1c(F)cccc1C(=O)NC[C@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1C(C)=O
InChIInChI=1S/C27H31F3N2O5/c1-3-35-25-21(5-4-6-22(25)28)26(34)31-13-20-11-19(14-32(20)16(2)33)18-9-10-23(37-27(29)30)24(12-18)36-15-17-7-8-17/h4-6,9-10,12,17,19-20,27H,3,7-8,11,13-15H2,1-2H3,(H,31,34)/t19?,20-/m1/s1
InChIKeyOHTHWKACEDPRMA-GFOWMXPYSA-N
XLogP4.75
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
[(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate
CID 157023317
tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175174932
tert-butyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175175071
[6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
CID 166820217
6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide
CID 166820533
1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 166820529
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 175178682
(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 172720882
methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
CID 175174613
6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-2-carboxamide
CID 166820287

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide?
The IUPAC name of N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide (CID 162355322) is N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide.
What is the SMILES notation for N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide?
The canonical SMILES for N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide is CCOc1c(F)cccc1C(=O)NC[C@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1C(C)=O.
What is the InChIKey of N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide?
The InChIKey is OHTHWKACEDPRMA-GFOWMXPYSA-N. The full InChI is InChI=1S/C27H31F3N2O5/c1-3-35-25-21(5-4-6-22(25)28)26(34)31-13-20-11-19(14-32(20)16(2)33)18-9-10-23(37-27(29)30)24(12-18)36-15-17-7-8-17/h4-6,9-10,12,17,19-20,27H,3,7-8,11,13-15H2,1-2H3,(H,31,34)/t19?,20-/m1/s1.
What are the key properties of N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide?
N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide has a molecular weight of 520.55 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide is sourced from PubChem (CID 162355322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).