N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C16H24F3N3O2 — CID 97051811

IUPACN-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N(CC(F)(F)F)[C@H]1CCCOC1
InChIInChI=1S/C16H24F3N3O2/c1-11-14(12(2)21(3)20-11)6-7-15(23)22(10-16(17,18)19)13-5-4-8-24-9-13/h13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyDHSYRGCUJQYVLR-ZDUSSCGKSA-N
MW347.38 g/mol
LogP2.54
Rot. Bonds5

About N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 97051811) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID97051811
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC NameN-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N(CC(F)(F)F)[C@H]1CCCOC1
InChIInChI=1S/C16H24F3N3O2/c1-11-14(12(2)21(3)20-11)6-7-15(23)22(10-16(17,18)19)13-5-4-8-24-9-13/h13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyDHSYRGCUJQYVLR-ZDUSSCGKSA-N
XLogP2.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 97051811) is N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)N(CC(F)(F)F)[C@H]1CCCOC1.
What is the InChIKey of N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is DHSYRGCUJQYVLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-11-14(12(2)21(3)20-11)6-7-15(23)22(10-16(17,18)19)13-5-4-8-24-9-13/h13H,4-10H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 347.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 97051811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).