(3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane

C25H28F3N5S — CID 118227362

IUPAC(3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane
SMILESFc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1S[C@H](c2ccccc2)CC[C@@H]1C(F)F
InChIInChI=1S/C25H28F3N5S/c26-22-14-21(31-12-10-20(11-13-31)32-16-29-30-17-32)7-6-19(22)15-33-23(25(27)28)8-9-24(34-33)18-4-2-1-3-5-18/h1-7,14,16-17,20,23-25H,8-13,15H2/t23-,24+/m1/s1
InChIKeyZTDMLLFSDYHMEP-RPWUZVMVSA-N
MW487.60 g/mol
LogP5.88
Rot. Bonds6

About (3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane

(3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane (PubChem CID 118227362) has the molecular formula C25H28F3N5S and a molecular weight of 487.60 g/mol. Its IUPAC name is (3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane.

Molecular Properties

Compound Name(3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane
PubChem CID118227362
Molecular FormulaC25H28F3N5S
Molecular Weight487.60 g/mol
Exact Mass487.20
IUPAC Name(3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane
SMILESFc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1S[C@H](c2ccccc2)CC[C@@H]1C(F)F
InChIInChI=1S/C25H28F3N5S/c26-22-14-21(31-12-10-20(11-13-31)32-16-29-30-17-32)7-6-19(22)15-33-23(25(27)28)8-9-24(34-33)18-4-2-1-3-5-18/h1-7,14,16-17,20,23-25H,8-13,15H2/t23-,24+/m1/s1
InChIKeyZTDMLLFSDYHMEP-RPWUZVMVSA-N
XLogP5.88
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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
(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
2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine
CID 142733438
(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-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
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
2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
CID 139542286
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
CID 118232551
2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide
CID 122684356
[4-(4-cyclopropylpiperazin-1-yl)-2-fluorophenyl]methanamine
CID 113295404

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane?
The IUPAC name of (3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane (CID 118227362) is (3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane.
What is the SMILES notation for (3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane?
The canonical SMILES for (3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane is Fc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1S[C@H](c2ccccc2)CC[C@@H]1C(F)F.
What is the InChIKey of (3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane?
The InChIKey is ZTDMLLFSDYHMEP-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H28F3N5S/c26-22-14-21(31-12-10-20(11-13-31)32-16-29-30-17-32)7-6-19(22)15-33-23(25(27)28)8-9-24(34-33)18-4-2-1-3-5-18/h1-7,14,16-17,20,23-25H,8-13,15H2/t23-,24+/m1/s1.
What are the key properties of (3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane?
(3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane has a molecular weight of 487.60 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane is sourced from PubChem (CID 118227362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).