(3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C12H13ClF3N3 — CID 43599203

IUPAC(3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFC(F)(F)c1cnc(N2CC[C@H]3CNC[C@H]32)c(Cl)c1
InChIInChI=1S/C12H13ClF3N3/c13-9-3-8(12(14,15)16)5-18-11(9)19-2-1-7-4-17-6-10(7)19/h3,5,7,10,17H,1-2,4,6H2/t7-,10+/m0/s1
InChIKeyLWCWURKURSOHHY-OIBJUYFYSA-N
MW291.70 g/mol
LogP2.55
Rot. Bonds1

About (3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43599203) has the molecular formula C12H13ClF3N3 and a molecular weight of 291.70 g/mol. Its IUPAC name is (3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43599203
Molecular FormulaC12H13ClF3N3
Molecular Weight291.70 g/mol
Exact Mass291.08
IUPAC Name(3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFC(F)(F)c1cnc(N2CC[C@H]3CNC[C@H]32)c(Cl)c1
InChIInChI=1S/C12H13ClF3N3/c13-9-3-8(12(14,15)16)5-18-11(9)19-2-1-7-4-17-6-10(7)19/h3,5,7,10,17H,1-2,4,6H2/t7-,10+/m0/s1
InChIKeyLWCWURKURSOHHY-OIBJUYFYSA-N
XLogP2.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole with MolForge

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Related Compounds

3-chloro-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)-5-(trifluoromethyl)pyridine
CID 62274622
3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 102785855
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
CID 166485300
6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683422
(3aS,6aS)-1-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 154908067
3-chloro-2-[2-(2-chloroethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 63392201
(1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one
CID 125116837
8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63770283
(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 68801517
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110208974
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid
CID 61370313
2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80669474

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43599203) is (3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is FC(F)(F)c1cnc(N2CC[C@H]3CNC[C@H]32)c(Cl)c1.
What is the InChIKey of (3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is LWCWURKURSOHHY-OIBJUYFYSA-N. The full InChI is InChI=1S/C12H13ClF3N3/c13-9-3-8(12(14,15)16)5-18-11(9)19-2-1-7-4-17-6-10(7)19/h3,5,7,10,17H,1-2,4,6H2/t7-,10+/m0/s1.
What are the key properties of (3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 291.70 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43599203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).