1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine

C19H31F3N4O3S — CID 169161235

IUPAC1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine
SMILESCCC1(CNC[C@H]2CCOC(C)(C)C2)CN(S(=O)(=O)c2cc(C(F)(F)F)nn2C)C1
InChIInChI=1S/C19H31F3N4O3S/c1-5-18(11-23-10-14-6-7-29-17(2,3)9-14)12-26(13-18)30(27,28)16-8-15(19(20,21)22)24-25(16)4/h8,14,23H,5-7,9-13H2,1-4H3/t14-/m0/s1
InChIKeyUTWNSCDHQOOKAY-AWEZNQCLSA-N
MW452.54 g/mol
LogP2.63
Rot. Bonds7

About 1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine

1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine (PubChem CID 169161235) has the molecular formula C19H31F3N4O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine
PubChem CID169161235
Molecular FormulaC19H31F3N4O3S
Molecular Weight452.54 g/mol
Exact Mass452.21
IUPAC Name1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine
SMILESCCC1(CNC[C@H]2CCOC(C)(C)C2)CN(S(=O)(=O)c2cc(C(F)(F)F)nn2C)C1
InChIInChI=1S/C19H31F3N4O3S/c1-5-18(11-23-10-14-6-7-29-17(2,3)9-14)12-26(13-18)30(27,28)16-8-15(19(20,21)22)24-25(16)4/h8,14,23H,5-7,9-13H2,1-4H3/t14-/m0/s1
InChIKeyUTWNSCDHQOOKAY-AWEZNQCLSA-N
XLogP2.63
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 164630316
CID 164630316
CID 169143947
CID 169143947
CID 169144072
CID 169144072
CID 169144160
CID 169144160
CID 169144234
CID 169144234
CID 169144248
CID 169144248
CID 169160911
CID 169160911
CID 169160925
CID 169160925
CID 169160926
CID 169160926
CID 169161028
CID 169161028
CID 169161076
CID 169161076
CID 169161085
CID 169161085

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine?
The IUPAC name of 1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine (CID 169161235) is 1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine?
The canonical SMILES for 1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine is CCC1(CNC[C@H]2CCOC(C)(C)C2)CN(S(=O)(=O)c2cc(C(F)(F)F)nn2C)C1.
What is the InChIKey of 1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine?
The InChIKey is UTWNSCDHQOOKAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H31F3N4O3S/c1-5-18(11-23-10-14-6-7-29-17(2,3)9-14)12-26(13-18)30(27,28)16-8-15(19(20,21)22)24-25(16)4/h8,14,23H,5-7,9-13H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine?
1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine has a molecular weight of 452.54 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyloxan-4-yl]-N-[[3-ethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylazetidin-3-yl]methyl]methanamine is sourced from PubChem (CID 169161235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).