(2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide

C17H25F2N3OS — CID 87831845

IUPAC(2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F
InChIInChI=1S/C17H25F2N3OS/c1-2-3-6-21-17(23)22-11-15(24)8-14(22)10-20-9-12-7-13(18)4-5-16(12)19/h4-5,7,14-15,20,24H,2-3,6,8-11H2,1H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyUCHXHWKUIMOTCP-LSDHHAIUSA-N
MW357.47 g/mol
LogP2.94
Rot. Bonds7

About (2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide

(2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide (PubChem CID 87831845) has the molecular formula C17H25F2N3OS and a molecular weight of 357.47 g/mol. Its IUPAC name is (2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide
PubChem CID87831845
Molecular FormulaC17H25F2N3OS
Molecular Weight357.47 g/mol
Exact Mass357.17
IUPAC Name(2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F
InChIInChI=1S/C17H25F2N3OS/c1-2-3-6-21-17(23)22-11-15(24)8-14(22)10-20-9-12-7-13(18)4-5-16(12)19/h4-5,7,14-15,20,24H,2-3,6,8-11H2,1H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyUCHXHWKUIMOTCP-LSDHHAIUSA-N
XLogP2.94
TPSA44.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Benzylimidazolidin-2-one
CID 231403
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
(4R,5S)-(-)-1,5-Dimethyl-4-phenyl-2-imidazolidinone
CID 6931391
N-cyclopentyl-2-[3-(2-fluorobenzyl)-2-oxoimidazolidin-1-yl]acetamide
CID 4204383
N-cyclopentyl-2-[3-(4-fluorobenzyl)-2-oxoimidazolidin-1-yl]acetamide
CID 4205522
1-(2-Fluorobenzyl)imidazolidin-2-one
CID 3244179
1-[(4-Fluorophenyl)methyl]imidazolidin-2-one
CID 4168948
1-(4-Methylbenzyl)imidazolidin-2-one
CID 4233133
N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 6467378
isopropyl (2S,4R)-2-{[(2,5-difluorobenzyl)amino]methyl}-4-mercaptopyrrolidine-1-carboxylate
CID 44400838
(S)-N-(4-(trifluoromethyl)benzyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 44418511
(S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 44418526

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide (CID 87831845) is (2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide is CCCCNC(=O)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F.
What is the InChIKey of (2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide?
The InChIKey is UCHXHWKUIMOTCP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25F2N3OS/c1-2-3-6-21-17(23)22-11-15(24)8-14(22)10-20-9-12-7-13(18)4-5-16(12)19/h4-5,7,14-15,20,24H,2-3,6,8-11H2,1H3,(H,21,23)/t14-,15+/m0/s1.
What are the key properties of (2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide?
(2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide has a molecular weight of 357.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 87831845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).