N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide

C22H17F4N5O — CID 118962146

IUPACN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc([C@H]4C[C@@H]4C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C22H17F4N5O/c23-19-7-14(3-6-16(19)10-27)12-31-28-11-20(30-31)29-21(32)8-13-1-4-15(5-2-13)17-9-18(17)22(24,25)26/h1-7,11,17-18H,8-9,12H2,(H,29,30,32)/t17-,18+/m1/s1
InChIKeyVPRWWRLDVSBJOC-MSOLQXFVSA-N
MW443.40 g/mol
LogP4.18
Rot. Bonds6

About N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide

N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide (PubChem CID 118962146) has the molecular formula C22H17F4N5O and a molecular weight of 443.40 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide
PubChem CID118962146
Molecular FormulaC22H17F4N5O
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc([C@H]4C[C@@H]4C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C22H17F4N5O/c23-19-7-14(3-6-16(19)10-27)12-31-28-11-20(30-31)29-21(32)8-13-1-4-15(5-2-13)17-9-18(17)22(24,25)26/h1-7,11,17-18H,8-9,12H2,(H,29,30,32)/t17-,18+/m1/s1
InChIKeyVPRWWRLDVSBJOC-MSOLQXFVSA-N
XLogP4.18
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide (CID 118962146) is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide is N#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc([C@H]4C[C@@H]4C(F)(F)F)cc3)n2)cc1F.
What is the InChIKey of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The InChIKey is VPRWWRLDVSBJOC-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H17F4N5O/c23-19-7-14(3-6-16(19)10-27)12-31-28-11-20(30-31)29-21(32)8-13-1-4-15(5-2-13)17-9-18(17)22(24,25)26/h1-7,11,17-18H,8-9,12H2,(H,29,30,32)/t17-,18+/m1/s1.
What are the key properties of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide has a molecular weight of 443.40 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]acetamide is sourced from PubChem (CID 118962146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).