N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide

C19H22F3N5O — CID 162746013

IUPACN-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide
SMILESCN(CCc1cn[nH]n1)C(=O)N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1
InChIInChI=1S/C19H22F3N5O/c1-26(9-6-16-10-23-25-24-16)17(28)27-11-14(12-27)13-2-4-15(5-3-13)18(7-8-18)19(20,21)22/h2-5,10,14H,6-9,11-12H2,1H3,(H,23,24,25)
InChIKeyXYPMLLSRSAAXHB-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.09
Rot. Bonds5

About N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide

N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide (PubChem CID 162746013) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide
PubChem CID162746013
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC NameN-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide
SMILESCN(CCc1cn[nH]n1)C(=O)N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1
InChIInChI=1S/C19H22F3N5O/c1-26(9-6-16-10-23-25-24-16)17(28)27-11-14(12-27)13-2-4-15(5-3-13)18(7-8-18)19(20,21)22/h2-5,10,14H,6-9,11-12H2,1H3,(H,23,24,25)
InChIKeyXYPMLLSRSAAXHB-UHFFFAOYSA-N
XLogP3.09
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide?
The IUPAC name of N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide (CID 162746013) is N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide?
The canonical SMILES for N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide is CN(CCc1cn[nH]n1)C(=O)N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1.
What is the InChIKey of N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide?
The InChIKey is XYPMLLSRSAAXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-26(9-6-16-10-23-25-24-16)17(28)27-11-14(12-27)13-2-4-15(5-3-13)18(7-8-18)19(20,21)22/h2-5,10,14H,6-9,11-12H2,1H3,(H,23,24,25).
What are the key properties of N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide?
N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2H-triazol-4-yl)ethyl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 162746013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).