[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C23H27F3N4O4S — CID 141382650

IUPAC[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCS(=O)(=O)CC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(C3CC3)[nH]n2)C1
InChIInChI=1S/C23H27F3N4O4S/c24-23(25,26)34-19-5-3-15(4-6-19)17-11-18(21-12-20(27-28-21)16-1-2-16)14-30(13-17)22(31)29-7-9-35(32,33)10-8-29/h3-6,12,16-18H,1-2,7-11,13-14H2,(H,27,28)
InChIKeyKAMPIRQOFLRQRW-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.61
Rot. Bonds4

About [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 141382650) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID141382650
Molecular FormulaC23H27F3N4O4S
Molecular Weight512.55 g/mol
Exact Mass512.17
IUPAC Name[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCS(=O)(=O)CC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(C3CC3)[nH]n2)C1
InChIInChI=1S/C23H27F3N4O4S/c24-23(25,26)34-19-5-3-15(4-6-19)17-11-18(21-12-20(27-28-21)16-1-2-16)14-30(13-17)22(31)29-7-9-35(32,33)10-8-29/h3-6,12,16-18H,1-2,7-11,13-14H2,(H,27,28)
InChIKeyKAMPIRQOFLRQRW-UHFFFAOYSA-N
XLogP3.61
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 141382650) is [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(N1CCS(=O)(=O)CC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(C3CC3)[nH]n2)C1.
What is the InChIKey of [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is KAMPIRQOFLRQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4S/c24-23(25,26)34-19-5-3-15(4-6-19)17-11-18(21-12-20(27-28-21)16-1-2-16)14-30(13-17)22(31)29-7-9-35(32,33)10-8-29/h3-6,12,16-18H,1-2,7-11,13-14H2,(H,27,28).
What are the key properties of [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 512.55 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 141382650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).