4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid

C25H31F6N3O5S — CID 91159961

IUPAC4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid
SMILESCC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)N2C=C(S(=O)O)OCC2)CC1
InChIInChI=1S/C25H31F6N3O5S/c1-16(2)12-23(3-5-33(6-4-23)14-20(35)34-7-8-39-21(15-34)40(37)38)22(36)32-13-17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h9-11,15-16H,3-8,12-14H2,1-2H3,(H,32,36)(H,37,38)
InChIKeyMEBKPLXSYYFHMY-UHFFFAOYSA-N
MW599.59 g/mol
LogP4.35
Rot. Bonds8

About 4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid

4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid (PubChem CID 91159961) has the molecular formula C25H31F6N3O5S and a molecular weight of 599.59 g/mol. Its IUPAC name is 4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid.

Molecular Properties

Compound Name4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid
PubChem CID91159961
Molecular FormulaC25H31F6N3O5S
Molecular Weight599.59 g/mol
Exact Mass599.19
IUPAC Name4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid
SMILESCC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)N2C=C(S(=O)O)OCC2)CC1
InChIInChI=1S/C25H31F6N3O5S/c1-16(2)12-23(3-5-33(6-4-23)14-20(35)34-7-8-39-21(15-34)40(37)38)22(36)32-13-17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h9-11,15-16H,3-8,12-14H2,1-2H3,(H,32,36)(H,37,38)
InChIKeyMEBKPLXSYYFHMY-UHFFFAOYSA-N
XLogP4.35
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid?
The IUPAC name of 4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid (CID 91159961) is 4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid.
What is the SMILES notation for 4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid?
The canonical SMILES for 4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid is CC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)N2C=C(S(=O)O)OCC2)CC1.
What is the InChIKey of 4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid?
The InChIKey is MEBKPLXSYYFHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F6N3O5S/c1-16(2)12-23(3-5-33(6-4-23)14-20(35)34-7-8-39-21(15-34)40(37)38)22(36)32-13-17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h9-11,15-16H,3-8,12-14H2,1-2H3,(H,32,36)(H,37,38).
What are the key properties of 4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid?
4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid has a molecular weight of 599.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid is sourced from PubChem (CID 91159961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).