1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine

C14H15F3N5O2S- — CID 123953647

IUPAC1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine
SMILESO=S([O-])NCc1cc(F)c(N2CCC(n3cnnc3)C(F)C2)cc1F
InChIInChI=1S/C14H16F3N5O2S/c15-10-4-14(11(16)3-9(10)5-20-25(23)24)21-2-1-13(12(17)6-21)22-7-18-19-8-22/h3-4,7-8,12-13,20H,1-2,5-6H2,(H,23,24)/p-1
InChIKeyNCOUUXAAYHKUKT-UHFFFAOYSA-M
MW374.37 g/mol
LogP1.23
Rot. Bonds5

About 1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine

1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine (PubChem CID 123953647) has the molecular formula C14H15F3N5O2S- and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine
PubChem CID123953647
Molecular FormulaC14H15F3N5O2S-
Molecular Weight374.37 g/mol
Exact Mass374.09
IUPAC Name1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine
SMILESO=S([O-])NCc1cc(F)c(N2CCC(n3cnnc3)C(F)C2)cc1F
InChIInChI=1S/C14H16F3N5O2S/c15-10-4-14(11(16)3-9(10)5-20-25(23)24)21-2-1-13(12(17)6-21)22-7-18-19-8-22/h3-4,7-8,12-13,20H,1-2,5-6H2,(H,23,24)/p-1
InChIKeyNCOUUXAAYHKUKT-UHFFFAOYSA-M
XLogP1.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
CID 118223039
3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide
CID 123722243
(7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide
CID 144883514
tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate
CID 175196167
6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide
CID 118234044
N-methyl-1-[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine
CID 62816102
(3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide
CID 118223013
[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanol
CID 64868848
(3S,6R)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-ethyl-6-phenylthiazinane 1,1-dioxide
CID 91824144
methyl (3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
CID 118223088
(3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane
CID 139528783
3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 68936048

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine?
The IUPAC name of 1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine (CID 123953647) is 1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine.
What is the SMILES notation for 1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine?
The canonical SMILES for 1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine is O=S([O-])NCc1cc(F)c(N2CCC(n3cnnc3)C(F)C2)cc1F.
What is the InChIKey of 1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine?
The InChIKey is NCOUUXAAYHKUKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F3N5O2S/c15-10-4-14(11(16)3-9(10)5-20-25(23)24)21-2-1-13(12(17)6-21)22-7-18-19-8-22/h3-4,7-8,12-13,20H,1-2,5-6H2,(H,23,24)/p-1.
What are the key properties of 1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine?
1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine has a molecular weight of 374.37 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 123953647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).