3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide

C22H19ClF3N7O — CID 174108941

IUPAC3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)[C@H](C)c1ncnn1-c1ccc(-n2cccn2)cn1
InChIInChI=1S/C22H19ClF3N7O/c1-13(14(2)31-21(34)15-8-16(22(24,25)26)10-17(23)9-15)20-28-12-30-33(20)19-5-4-18(11-27-19)32-7-3-6-29-32/h3-14H,1-2H3,(H,31,34)/t13-,14-/m0/s1
InChIKeyIZBNILIGQJRAJE-KBPBESRZSA-N
MW489.89 g/mol
LogP4.44
Rot. Bonds6

About 3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide

3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 174108941) has the molecular formula C22H19ClF3N7O and a molecular weight of 489.89 g/mol. Its IUPAC name is 3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID174108941
Molecular FormulaC22H19ClF3N7O
Molecular Weight489.89 g/mol
Exact Mass489.13
IUPAC Name3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)[C@H](C)c1ncnn1-c1ccc(-n2cccn2)cn1
InChIInChI=1S/C22H19ClF3N7O/c1-13(14(2)31-21(34)15-8-16(22(24,25)26)10-17(23)9-15)20-28-12-30-33(20)19-5-4-18(11-27-19)32-7-3-6-29-32/h3-14H,1-2H3,(H,31,34)/t13-,14-/m0/s1
InChIKeyIZBNILIGQJRAJE-KBPBESRZSA-N
XLogP4.44
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide (CID 174108941) is 3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide is C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)[C@H](C)c1ncnn1-c1ccc(-n2cccn2)cn1.
What is the InChIKey of 3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is IZBNILIGQJRAJE-KBPBESRZSA-N. The full InChI is InChI=1S/C22H19ClF3N7O/c1-13(14(2)31-21(34)15-8-16(22(24,25)26)10-17(23)9-15)20-28-12-30-33(20)19-5-4-18(11-27-19)32-7-3-6-29-32/h3-14H,1-2H3,(H,31,34)/t13-,14-/m0/s1.
What are the key properties of 3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 489.89 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 174108941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).