[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone

C18H21F3N6O — CID 176654790

IUPAC[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
SMILESO=C(N1CC(NCc2ccc(C(F)(F)F)cc2)C1)N1CC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)14-3-1-12(2-4-14)7-22-15-9-27(10-15)17(28)26-6-5-13(8-26)16-23-11-24-25-16/h1-4,11,13,15,22H,5-10H2,(H,23,24,25)/t13-/m0/s1
InChIKeyAUUQURBIGMRFTF-ZDUSSCGKSA-N
MW394.40 g/mol
LogP2.21
Rot. Bonds4

About [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone (PubChem CID 176654790) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
PubChem CID176654790
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
SMILESO=C(N1CC(NCc2ccc(C(F)(F)F)cc2)C1)N1CC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)14-3-1-12(2-4-14)7-22-15-9-27(10-15)17(28)26-6-5-13(8-26)16-23-11-24-25-16/h1-4,11,13,15,22H,5-10H2,(H,23,24,25)/t13-/m0/s1
InChIKeyAUUQURBIGMRFTF-ZDUSSCGKSA-N
XLogP2.21
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 176654792
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 176654771
(4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one
CID 175975135
N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanamine
CID 4264836
[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975203
(4aR,8aS)-6-[3-[4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757167
methyl 5-[[2-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate
CID 175974824
[3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975134
[6-(4-methylsulfonylphenyl)-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975142
(1-hydroxycyclohexyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128894652

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?
The IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone (CID 176654790) is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?
The canonical SMILES for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone is O=C(N1CC(NCc2ccc(C(F)(F)F)cc2)C1)N1CC[C@H](c2ncn[nH]2)C1.
What is the InChIKey of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?
The InChIKey is AUUQURBIGMRFTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21F3N6O/c19-18(20,21)14-3-1-12(2-4-14)7-22-15-9-27(10-15)17(28)26-6-5-13(8-26)16-23-11-24-25-16/h1-4,11,13,15,22H,5-10H2,(H,23,24,25)/t13-/m0/s1.
What are the key properties of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone has a molecular weight of 394.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone is sourced from PubChem (CID 176654790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).