N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide

C19H20F2N2O2 — CID 110202563

IUPACN-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO)c1ccccc1
InChIInChI=1S/C19H20F2N2O2/c20-16-7-6-14(17(21)8-16)9-23-10-15(12-24)18(11-23)22-19(25)13-4-2-1-3-5-13/h1-8,15,18,24H,9-12H2,(H,22,25)/t15-,18+/m0/s1
InChIKeyLAIVNNDUVLMZGM-MAUKXSAKSA-N
MW346.38 g/mol
LogP2.19
Rot. Bonds5

About N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide

N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide (PubChem CID 110202563) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
PubChem CID110202563
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC NameN-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO)c1ccccc1
InChIInChI=1S/C19H20F2N2O2/c20-16-7-6-14(17(21)8-16)9-23-10-15(12-24)18(11-23)22-19(25)13-4-2-1-3-5-13/h1-8,15,18,24H,9-12H2,(H,22,25)/t15-,18+/m0/s1
InChIKeyLAIVNNDUVLMZGM-MAUKXSAKSA-N
XLogP2.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
Cyclohexylalanine derived inhibitor, 21
CID 23647723
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-(8-Benzyl-8-aza-bicyclo[3.2.1]oct-3-yl)-3-fluoro-benzamide
CID 3217171
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 7610454
N-{1-[(2-Fluoro-benzylcarbamoyl)-methyl]-piperidin-4-yl}-benzamide
CID 650083
(S)-3-fluoro-N-isobutyl-2-methyl-N-(pyrrolidin-3-yl)benzamide
CID 11323414
N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11590644
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butyl)pyrrolidin-2-yl)methyl)benzamide
CID 11703413
(R)-N-(2-((1-benzylpyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 44453592
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-4-fluorobenzamide
CID 45267371
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-3-fluorobenzamide
CID 45270793

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide (CID 110202563) is N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide is O=C(N[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO)c1ccccc1.
What is the InChIKey of N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The InChIKey is LAIVNNDUVLMZGM-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c20-16-7-6-14(17(21)8-16)9-23-10-15(12-24)18(11-23)22-19(25)13-4-2-1-3-5-13/h1-8,15,18,24H,9-12H2,(H,22,25)/t15-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide has a molecular weight of 346.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 110202563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).