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

C19H22F3N5O — CID 170636269

IUPAC[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(Cc2ccc(C(F)(F)F)cc2)C1)N1CC[C@@H](c2cn[nH]n2)C1
InChIInChI=1S/C19H22F3N5O/c20-19(21,22)16-3-1-13(2-4-16)9-14-5-7-26(11-14)18(28)27-8-6-15(12-27)17-10-23-25-24-17/h1-4,10,14-15H,5-9,11-12H2,(H,23,24,25)/t14?,15-/m1/s1
InChIKeyYVSMNJMNHFAREF-YSSOQSIOSA-N
MW393.41 g/mol
LogP3.30
Rot. Bonds3

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

[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 170636269) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is [(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
PubChem CID170636269
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(Cc2ccc(C(F)(F)F)cc2)C1)N1CC[C@@H](c2cn[nH]n2)C1
InChIInChI=1S/C19H22F3N5O/c20-19(21,22)16-3-1-13(2-4-16)9-14-5-7-26(11-14)18(28)27-8-6-15(12-27)17-10-23-25-24-17/h1-4,10,14-15H,5-9,11-12H2,(H,23,24,25)/t14?,15-/m1/s1
InChIKeyYVSMNJMNHFAREF-YSSOQSIOSA-N
XLogP3.30
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (CID 170636269) is [(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is O=C(N1CCC(Cc2ccc(C(F)(F)F)cc2)C1)N1CC[C@@H](c2cn[nH]n2)C1.
What is the InChIKey of [(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is YVSMNJMNHFAREF-YSSOQSIOSA-N. The full InChI is InChI=1S/C19H22F3N5O/c20-19(21,22)16-3-1-13(2-4-16)9-14-5-7-26(11-14)18(28)27-8-6-15(12-27)17-10-23-25-24-17/h1-4,10,14-15H,5-9,11-12H2,(H,23,24,25)/t14?,15-/m1/s1.
What are the key properties of [(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 393.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).