N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C12H20F3N3OS — CID 138603736

IUPACN-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCSN1CCC(NC(=O)N2CCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C12H20F3N3OS/c1-20-18-6-3-10(4-7-18)16-11(19)17-5-2-9(8-17)12(13,14)15/h9-10H,2-8H2,1H3,(H,16,19)
InChIKeyQHXMFTJAQYMSGO-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.32
Rot. Bonds2

About N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide

N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 138603736) has the molecular formula C12H20F3N3OS and a molecular weight of 311.37 g/mol. Its IUPAC name is N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID138603736
Molecular FormulaC12H20F3N3OS
Molecular Weight311.37 g/mol
Exact Mass311.13
IUPAC NameN-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCSN1CCC(NC(=O)N2CCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C12H20F3N3OS/c1-20-18-6-3-10(4-7-18)16-11(19)17-5-2-9(8-17)12(13,14)15/h9-10H,2-8H2,1H3,(H,16,19)
InChIKeyQHXMFTJAQYMSGO-UHFFFAOYSA-N
XLogP2.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 84585145
4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide
CID 127651099
5-Methyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
CID 67976490
N-ethyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72703084
N-propan-2-yl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 115661011
N-methyl-2-piperidin-4-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 123919640
(2S)-N-(2,2-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 124192462
3-fluoro-N-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 124199404
N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 124199411
3-fluoro-N-(1-propan-2-ylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 126752751
N-(1-propan-2-ylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 126752752
3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide
CID 135177486

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 138603736) is N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CSN1CCC(NC(=O)N2CCC(C(F)(F)F)C2)CC1.
What is the InChIKey of N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is QHXMFTJAQYMSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3OS/c1-20-18-6-3-10(4-7-18)16-11(19)17-5-2-9(8-17)12(13,14)15/h9-10H,2-8H2,1H3,(H,16,19).
What are the key properties of N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 311.37 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 138603736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).