N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide

C16H28F2N4O3S — CID 129347955

IUPACN-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide
SMILESO=C(N[C@H]1CCN(CC(F)F)C1)N1CCC(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C16H28F2N4O3S/c17-15(18)12-20-8-3-13(11-20)19-16(23)21-9-4-14(5-10-21)26(24,25)22-6-1-2-7-22/h13-15H,1-12H2,(H,19,23)/t13-/m0/s1
InChIKeyQHRNPALTAVCUFH-ZDUSSCGKSA-N
MW394.49 g/mol
LogP0.93
Rot. Bonds5

About N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide

N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide (PubChem CID 129347955) has the molecular formula C16H28F2N4O3S and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide
PubChem CID129347955
Molecular FormulaC16H28F2N4O3S
Molecular Weight394.49 g/mol
Exact Mass394.19
IUPAC NameN-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide
SMILESO=C(N[C@H]1CCN(CC(F)F)C1)N1CCC(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C16H28F2N4O3S/c17-15(18)12-20-8-3-13(11-20)19-16(23)21-9-4-14(5-10-21)26(24,25)22-6-1-2-7-22/h13-15H,1-12H2,(H,19,23)/t13-/m0/s1
InChIKeyQHRNPALTAVCUFH-ZDUSSCGKSA-N
XLogP0.93
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-difluoroethyl)-N-(1-ethylsulfonylpiperidin-4-yl)piperazine-1-carboxamide
CID 49123020
1-(1-Propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 78889505
3,3-difluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrrolidine-1-carboxamide
CID 127753805
N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide
CID 128782279
N-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide
CID 129347954
4-(2,2-difluoroethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboxamide
CID 132354680
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(4,4,4-trifluorobutyl)piperidine-1-carboxamide
CID 137865424
1-(1-Propan-2-ylsulfonylpiperidin-4-yl)imidazolidin-2-one
CID 47372781
1-(1-Ethylsulfonylpiperidin-4-yl)imidazolidin-2-one
CID 47372782
1-(1-Propylsulfonylpiperidin-4-yl)imidazolidin-2-one
CID 47387437
1-(1-Ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea
CID 48512122
N-(1-methylsulfonylpiperidin-4-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 53578403

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide?
The IUPAC name of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide (CID 129347955) is N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide is O=C(N[C@H]1CCN(CC(F)F)C1)N1CCC(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide?
The InChIKey is QHRNPALTAVCUFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28F2N4O3S/c17-15(18)12-20-8-3-13(11-20)19-16(23)21-9-4-14(5-10-21)26(24,25)22-6-1-2-7-22/h13-15H,1-12H2,(H,19,23)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide?
N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 129347955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).