1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C21H21F4N7O2S — CID 118640662

IUPAC1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cn(CC(F)CCc2nnc(NC(=O)C3CC3)s2)nn1
InChIInChI=1S/C21H21F4N7O2S/c22-15(6-7-17-29-30-20(35-17)27-18(33)13-4-5-13)10-32-11-16(28-31-32)19(34)26-9-12-2-1-3-14(8-12)21(23,24)25/h1-3,8,11,13,15H,4-7,9-10H2,(H,26,34)(H,27,30,33)
InChIKeyTZPMEEHVJKJNAA-UHFFFAOYSA-N
MW511.51 g/mol
LogP3.40
Rot. Bonds10

About 1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640662) has the molecular formula C21H21F4N7O2S and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID118640662
Molecular FormulaC21H21F4N7O2S
Molecular Weight511.51 g/mol
Exact Mass511.14
IUPAC Name1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cn(CC(F)CCc2nnc(NC(=O)C3CC3)s2)nn1
InChIInChI=1S/C21H21F4N7O2S/c22-15(6-7-17-29-30-20(35-17)27-18(33)13-4-5-13)10-32-11-16(28-31-32)19(34)26-9-12-2-1-3-14(8-12)21(23,24)25/h1-3,8,11,13,15H,4-7,9-10H2,(H,26,34)(H,27,30,33)
InChIKeyTZPMEEHVJKJNAA-UHFFFAOYSA-N
XLogP3.40
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US10344025, Example 15
CID 118640955
US10344025, Example 250
CID 118627281
US10344025, Example 540
CID 118627283
US10344025, Example 7
CID 118627347
US10344025, Example 226
CID 118640352
US10344025, Example 238
CID 118640595
US10344025, Example 556
CID 118640672
US10344025, Example 567
CID 118646440
US10344025, Example 580
CID 118646636
US10344025, Example 563
CID 118640665
US10344025, Example 4
CID 118640262
US10344025, Example 13
CID 118646692

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 118640662) is 1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cn(CC(F)CCc2nnc(NC(=O)C3CC3)s2)nn1.
What is the InChIKey of 1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is TZPMEEHVJKJNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N7O2S/c22-15(6-7-17-29-30-20(35-17)27-18(33)13-4-5-13)10-32-11-16(28-31-32)19(34)26-9-12-2-1-3-14(8-12)21(23,24)25/h1-3,8,11,13,15H,4-7,9-10H2,(H,26,34)(H,27,30,33).
What are the key properties of 1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 511.51 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).