N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide

C17H18F2N4O3S — CID 167865097

IUPACN-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide
SMILESO=C(Nc1cccc(SC(F)F)c1)N1CCCC(n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C17H18F2N4O3S/c18-15(19)27-13-5-1-3-11(9-13)20-16(25)22-7-2-4-12(10-22)23-8-6-14(24)21-17(23)26/h1,3,5-6,8-9,12,15H,2,4,7,10H2,(H,20,25)(H,21,24,26)
InChIKeyUOBFNINFNMSCJW-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.72
Rot. Bonds4

About N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide

N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide (PubChem CID 167865097) has the molecular formula C17H18F2N4O3S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide
PubChem CID167865097
Molecular FormulaC17H18F2N4O3S
Molecular Weight396.42 g/mol
Exact Mass396.11
IUPAC NameN-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide
SMILESO=C(Nc1cccc(SC(F)F)c1)N1CCCC(n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C17H18F2N4O3S/c18-15(19)27-13-5-1-3-11(9-13)20-16(25)22-7-2-4-12(10-22)23-8-6-14(24)21-17(23)26/h1,3,5-6,8-9,12,15H,2,4,7,10H2,(H,20,25)(H,21,24,26)
InChIKeyUOBFNINFNMSCJW-UHFFFAOYSA-N
XLogP2.72
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 72691279
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23139938
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
(3R)-N-(3-acetylphenyl)-3-morpholin-4-ylpiperidine-1-carboxamide
CID 29022203
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 146121673
3-methyl-N-(3-propan-2-ylphenyl)piperidine-1-carboxamide
CID 47199347
N-[3-(difluoromethylsulfanyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119770525
3-phenyl-N-[3-[(3-phenylpyrrolidine-1-carbonyl)amino]phenyl]pyrrolidine-1-carboxamide
CID 5112154
N-(3-chlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 17392993

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide (CID 167865097) is N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide is O=C(Nc1cccc(SC(F)F)c1)N1CCCC(n2ccc(=O)[nH]c2=O)C1.
What is the InChIKey of N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide?
The InChIKey is UOBFNINFNMSCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S/c18-15(19)27-13-5-1-3-11(9-13)20-16(25)22-7-2-4-12(10-22)23-8-6-14(24)21-17(23)26/h1,3,5-6,8-9,12,15H,2,4,7,10H2,(H,20,25)(H,21,24,26).
What are the key properties of N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide?
N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 167865097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).