1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane

C19H27F3N2O — CID 130195875

IUPAC1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane
SMILESCOC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCCCCC1
InChIInChI=1S/C19H27F3N2O/c1-25-13-14-11-23-12-17(14)16-7-6-15(19(20,21)22)10-18(16)24-8-4-2-3-5-9-24/h6-7,10,14,17,23H,2-5,8-9,11-13H2,1H3/t14-,17+/m1/s1
InChIKeyWJYIYFKBDLUDPV-PBHICJAKSA-N
MW356.43 g/mol
LogP4.04
Rot. Bonds4

About 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane

1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane (PubChem CID 130195875) has the molecular formula C19H27F3N2O and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane.

Molecular Properties

Compound Name1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane
PubChem CID130195875
Molecular FormulaC19H27F3N2O
Molecular Weight356.43 g/mol
Exact Mass356.21
IUPAC Name1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane
SMILESCOC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCCCCC1
InChIInChI=1S/C19H27F3N2O/c1-25-13-14-11-23-12-17(14)16-7-6-15(19(20,21)22)10-18(16)24-8-4-2-3-5-9-24/h6-7,10,14,17,23H,2-5,8-9,11-13H2,1H3/t14-,17+/m1/s1
InChIKeyWJYIYFKBDLUDPV-PBHICJAKSA-N
XLogP4.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine
CID 147908509
methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130195726
2-methoxy-N-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489195
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate
CID 118550992
1-[2-ethynyl-5-(trifluoromethyl)phenyl]piperidine
CID 169489204
1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine
CID 130196319
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 155199367
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890
1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine
CID 24938344
2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 113324376
1-[2-methoxy-4-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 121225637

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane?
The IUPAC name of 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane (CID 130195875) is 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane.
What is the SMILES notation for 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane?
The canonical SMILES for 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane is COC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCCCCC1.
What is the InChIKey of 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane?
The InChIKey is WJYIYFKBDLUDPV-PBHICJAKSA-N. The full InChI is InChI=1S/C19H27F3N2O/c1-25-13-14-11-23-12-17(14)16-7-6-15(19(20,21)22)10-18(16)24-8-4-2-3-5-9-24/h6-7,10,14,17,23H,2-5,8-9,11-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane?
1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane has a molecular weight of 356.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane is sourced from PubChem (CID 130195875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).