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

C18H20ClF3N6O — CID 176654792

IUPAC[3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(NCc2ccc(C(F)(F)F)cc2Cl)C1)N1CC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C18H20ClF3N6O/c19-15-5-13(18(20,21)22)2-1-11(15)6-23-14-8-28(9-14)17(29)27-4-3-12(7-27)16-24-10-25-26-16/h1-2,5,10,12,14,23H,3-4,6-9H2,(H,24,25,26)/t12-/m0/s1
InChIKeyUJHBECXGBDPBPU-LBPRGKRZSA-N
MW428.85 g/mol
LogP2.86
Rot. Bonds4

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

[3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 176654792) has the molecular formula C18H20ClF3N6O and a molecular weight of 428.85 g/mol. Its IUPAC name is [3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID176654792
Molecular FormulaC18H20ClF3N6O
Molecular Weight428.85 g/mol
Exact Mass428.13
IUPAC Name[3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(NCc2ccc(C(F)(F)F)cc2Cl)C1)N1CC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C18H20ClF3N6O/c19-15-5-13(18(20,21)22)2-1-11(15)6-23-14-8-28(9-14)17(29)27-4-3-12(7-27)16-24-10-25-26-16/h1-2,5,10,12,14,23H,3-4,6-9H2,(H,24,25,26)/t12-/m0/s1
InChIKeyUJHBECXGBDPBPU-LBPRGKRZSA-N
XLogP2.86
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
CID 176654790
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
[2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975032
[(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
[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975100
(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
(3R)-N-(3,4-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 95788981
[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
[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 176889918
[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636429
[3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975271
(4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 160599739

Frequently Asked Questions

What is the IUPAC name of [3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [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) is [3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CC(NCc2ccc(C(F)(F)F)cc2Cl)C1)N1CC[C@H](c2ncn[nH]2)C1.
What is the InChIKey of [3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is UJHBECXGBDPBPU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClF3N6O/c19-15-5-13(18(20,21)22)2-1-11(15)6-23-14-8-28(9-14)17(29)27-4-3-12(7-27)16-24-10-25-26-16/h1-2,5,10,12,14,23H,3-4,6-9H2,(H,24,25,26)/t12-/m0/s1.
What are the key properties of [3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 428.85 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 176654792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).