[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone

C21H24F3N7OS — CID 129025760

IUPAC[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-n2ncc(C)n2)c(C(=O)N2CCC[C@@H](C)C2CNc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C21H24F3N7OS/c1-12-6-7-16(31-26-10-14(3)29-31)15(9-12)18(32)30-8-4-5-13(2)17(30)11-25-20-28-27-19(33-20)21(22,23)24/h6-7,9-10,13,17H,4-5,8,11H2,1-3H3,(H,25,28)/t13-,17?/m1/s1
InChIKeyVVGRATQGRFCDNT-FWJOYPJLSA-N
MW479.53 g/mol
LogP4.11
Rot. Bonds5

About [5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone

[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 129025760) has the molecular formula C21H24F3N7OS and a molecular weight of 479.53 g/mol. Its IUPAC name is [5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID129025760
Molecular FormulaC21H24F3N7OS
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-n2ncc(C)n2)c(C(=O)N2CCC[C@@H](C)C2CNc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C21H24F3N7OS/c1-12-6-7-16(31-26-10-14(3)29-31)15(9-12)18(32)30-8-4-5-13(2)17(30)11-25-20-28-27-19(33-20)21(22,23)24/h6-7,9-10,13,17H,4-5,8,11H2,1-3H3,(H,25,28)/t13-,17?/m1/s1
InChIKeyVVGRATQGRFCDNT-FWJOYPJLSA-N
XLogP4.11
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025841
[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123640803
[2-[[(5-fluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 123144165
[5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123244107
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 129025748
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807
[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 118309980
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025952
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 153262568
[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025533
[2-[[(5-cyclopropyl-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123139126

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 129025760) is [5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-n2ncc(C)n2)c(C(=O)N2CCC[C@@H](C)C2CNc2nnc(C(F)(F)F)s2)c1.
What is the InChIKey of [5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is VVGRATQGRFCDNT-FWJOYPJLSA-N. The full InChI is InChI=1S/C21H24F3N7OS/c1-12-6-7-16(31-26-10-14(3)29-31)15(9-12)18(32)30-8-4-5-13(2)17(30)11-25-20-28-27-19(33-20)21(22,23)24/h6-7,9-10,13,17H,4-5,8,11H2,1-3H3,(H,25,28)/t13-,17?/m1/s1.
What are the key properties of [5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 479.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 129025760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).