tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate

C32H37F6N3O4S — CID 59006882

About tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate (PubChem CID 59006882) has the molecular formula C32H37F6N3O4S and a molecular weight of 673.72 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
• PubChem CID: 59006882
• Molecular Formula: C32H37F6N3O4S
• Molecular Weight: 673.72 g/mol
• Exact Mass: 673.24
• IUPAC Name: tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/c2ccc(Sc3cccc(NC4CCOCC4)c3)c(C(F)(F)F)c2C(F)(F)F)CC1
• InChI: InChI=1S/C32H37F6N3O4S/c1-30(2,3)45-29(43)40-21-11-15-41(16-12-21)26(42)10-8-20-7-9-25(28(32(36,37)38)27(20)31(33,34)35)46-24-6-4-5-23(19-24)39-22-13-17-44-18-14-22/h4-10,19,21-22,39H,11-18H2,1-3H3,(H,40,43)/b10-8+
• InChIKey: LNMXMEGPONGDAK-CSKARUKUSA-N
• XLogP: 8.00
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.72
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate (CID 59006882) is tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/c2ccc(Sc3cccc(NC4CCOCC4)c3)c(C(F)(F)F)c2C(F)(F)F)CC1.

What is the InChIKey of tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?

The InChIKey is LNMXMEGPONGDAK-CSKARUKUSA-N. The full InChI is InChI=1S/C32H37F6N3O4S/c1-30(2,3)45-29(43)40-21-11-15-41(16-12-21)26(42)10-8-20-7-9-25(28(32(36,37)38)27(20)31(33,34)35)46-24-6-4-5-23(19-24)39-22-13-17-44-18-14-22/h4-10,19,21-22,39H,11-18H2,1-3H3,(H,40,43)/b10-8+.

What are the key properties of tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate has a molecular weight of 673.72 g/mol, XLogP of 8.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59006882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).