2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine

C25H23F4N5S — CID 142733438

IUPAC2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine
SMILESFc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1SC(c2ccccc2)=CC=C1C(F)(F)F
InChIInChI=1S/C25H23F4N5S/c26-22-14-21(32-12-10-20(11-13-32)33-16-30-31-17-33)7-6-19(22)15-34-24(25(27,28)29)9-8-23(35-34)18-4-2-1-3-5-18/h1-9,14,16-17,20H,10-13,15H2
InChIKeyUEDDDAWTZSTZTI-UHFFFAOYSA-N
MW501.55 g/mol
LogP6.21
Rot. Bonds5

About 2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine

2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine (PubChem CID 142733438) has the molecular formula C25H23F4N5S and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine.

Molecular Properties

Compound Name2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine
PubChem CID142733438
Molecular FormulaC25H23F4N5S
Molecular Weight501.55 g/mol
Exact Mass501.16
IUPAC Name2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine
SMILESFc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1SC(c2ccccc2)=CC=C1C(F)(F)F
InChIInChI=1S/C25H23F4N5S/c26-22-14-21(32-12-10-20(11-13-32)33-16-30-31-17-33)7-6-19(22)15-34-24(25(27,28)29)9-8-23(35-34)18-4-2-1-3-5-18/h1-9,14,16-17,20H,10-13,15H2
InChIKeyUEDDDAWTZSTZTI-UHFFFAOYSA-N
XLogP6.21
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane
CID 139528945
(3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane
CID 118227362
(6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane
CID 122684335
(3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane
CID 139528901
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
[(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
CID 118223168
2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide
CID 174848521
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
1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 70001899
[4-(4-cyclopropylpiperazin-1-yl)-2-fluorophenyl]methanamine
CID 113295404
(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
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile
CID 118225252

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine?
The IUPAC name of 2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine (CID 142733438) is 2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine.
What is the SMILES notation for 2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine?
The canonical SMILES for 2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine is Fc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1SC(c2ccccc2)=CC=C1C(F)(F)F.
What is the InChIKey of 2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine?
The InChIKey is UEDDDAWTZSTZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5S/c26-22-14-21(32-12-10-20(11-13-32)33-16-30-31-17-33)7-6-19(22)15-34-24(25(27,28)29)9-8-23(35-34)18-4-2-1-3-5-18/h1-9,14,16-17,20H,10-13,15H2.
What are the key properties of 2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine?
2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine has a molecular weight of 501.55 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine is sourced from PubChem (CID 142733438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).