[3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone

C20H22F3N5O — CID 170636415

IUPAC[3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CCC(c2cn[nH]n2)C1
InChIInChI=1S/C20H22F3N5O/c21-20(22,23)19(6-7-19)16-3-1-13(2-4-16)15-11-28(12-15)18(29)27-8-5-14(10-27)17-9-24-26-25-17/h1-4,9,14-15H,5-8,10-12H2,(H,24,25,26)
InChIKeyDKFKGRAEVSITGJ-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.41
Rot. Bonds3

About [3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone

[3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone (PubChem CID 170636415) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is [3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
PubChem CID170636415
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name[3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CCC(c2cn[nH]n2)C1
InChIInChI=1S/C20H22F3N5O/c21-20(22,23)19(6-7-19)16-3-1-13(2-4-16)15-11-28(12-15)18(29)27-8-5-14(10-27)17-9-24-26-25-17/h1-4,9,14-15H,5-8,10-12H2,(H,24,25,26)
InChIKeyDKFKGRAEVSITGJ-UHFFFAOYSA-N
XLogP3.41
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
The IUPAC name of [3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone (CID 170636415) is [3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
The canonical SMILES for [3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CCC(c2cn[nH]n2)C1.
What is the InChIKey of [3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
The InChIKey is DKFKGRAEVSITGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c21-20(22,23)19(6-7-19)16-3-1-13(2-4-16)15-11-28(12-15)18(29)27-8-5-14(10-27)17-9-24-26-25-17/h1-4,9,14-15H,5-8,10-12H2,(H,24,25,26).
What are the key properties of [3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
[3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone has a molecular weight of 405.42 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 170636415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).