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

C25H27F4N5S — CID 139528945

IUPAC(3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane
SMILESFc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1S[C@@H](c2ccccc2)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C25H27F4N5S/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/h1-7,14,16-17,20,23-24H,8-13,15H2/t23-,24-/m1/s1
InChIKeyXVTSUIYMLGMIEE-DNQXCXABSA-N
MW505.59 g/mol
LogP6.17
Rot. Bonds5

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

(3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane (PubChem CID 139528945) has the molecular formula C25H27F4N5S and a molecular weight of 505.59 g/mol. Its IUPAC name is (3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane.

Molecular Properties

Compound Name(3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane
PubChem CID139528945
Molecular FormulaC25H27F4N5S
Molecular Weight505.59 g/mol
Exact Mass505.19
IUPAC Name(3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane
SMILESFc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1S[C@@H](c2ccccc2)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C25H27F4N5S/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/h1-7,14,16-17,20,23-24H,8-13,15H2/t23-,24-/m1/s1
InChIKeyXVTSUIYMLGMIEE-DNQXCXABSA-N
XLogP6.17
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.17
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,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
(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
(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
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,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane?
The IUPAC name of (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) is (3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane.
What is the SMILES notation for (3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane?
The canonical SMILES for (3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane is Fc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1S[C@@H](c2ccccc2)CC[C@@H]1C(F)(F)F.
What is the InChIKey of (3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane?
The InChIKey is XVTSUIYMLGMIEE-DNQXCXABSA-N. The full InChI is InChI=1S/C25H27F4N5S/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/h1-7,14,16-17,20,23-24H,8-13,15H2/t23-,24-/m1/s1.
What are the key properties of (3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane?
(3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane has a molecular weight of 505.59 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane is sourced from PubChem (CID 139528945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).