FVPASUOWENJDCG-UHFFFAOYSA-N

Name: FVPASUOWENJDCG-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₉H₃₃F₉N₂O₄ — CID 118168627

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate

SMILESCOc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C1=NOC2c1cc(C(F)(F)F)cc(C(F)(F)F)c1

InChIInChI=1S/C39H33F9N2O4/c1-19-12-20(35(51)53-36(2,3)4)6-8-26(19)22-15-31(34(52-5)49-18-22)27-9-7-23(37(40,41)42)17-30(27)28-10-11-29-32(28)50-54-33(29)21-13-24(38(43,44)45)16-25(14-21)39(46,47)48/h6-9,12-18,28-29,33H,10-11H2,1-5H3

InChIKeyFVPASUOWENJDCG-UHFFFAOYSA-N

MW764.68 g/mol

LogP11.37

Rot. Bonds6

About FVPASUOWENJDCG-UHFFFAOYSA-N

FVPASUOWENJDCG-UHFFFAOYSA-N (PubChem CID 118168627) has the molecular formula C₃₉H₃₃F₉N₂O₄ and a molecular weight of 764.68 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate.

Molecular Properties

Compound Name	FVPASUOWENJDCG-UHFFFAOYSA-N
PubChem CID	118168627
Molecular Formula	C₃₉H₃₃F₉N₂O₄
Molecular Weight	764.68 g/mol
Exact Mass	764.23
IUPAC Name	tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILES	COc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C1=NOC2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI	InChI=1S/C39H33F9N2O4/c1-19-12-20(35(51)53-36(2,3)4)6-8-26(19)22-15-31(34(52-5)49-18-22)27-9-7-23(37(40,41)42)17-30(27)28-10-11-29-32(28)50-54-33(29)21-13-24(38(43,44)45)16-25(14-21)39(46,47)48/h6-9,12-18,28-29,33H,10-11H2,1-5H3
InChIKey	FVPASUOWENJDCG-UHFFFAOYSA-N
XLogP	11.37
TPSA	70.01 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.68
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of FVPASUOWENJDCG-UHFFFAOYSA-N?

The IUPAC name of FVPASUOWENJDCG-UHFFFAOYSA-N (CID 118168627) is tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate.

What is the SMILES notation for FVPASUOWENJDCG-UHFFFAOYSA-N?

The canonical SMILES for FVPASUOWENJDCG-UHFFFAOYSA-N is COc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C1=NOC2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of FVPASUOWENJDCG-UHFFFAOYSA-N?

The InChIKey is FVPASUOWENJDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F9N2O4/c1-19-12-20(35(51)53-36(2,3)4)6-8-26(19)22-15-31(34(52-5)49-18-22)27-9-7-23(37(40,41)42)17-30(27)28-10-11-29-32(28)50-54-33(29)21-13-24(38(43,44)45)16-25(14-21)39(46,47)48/h6-9,12-18,28-29,33H,10-11H2,1-5H3.

What are the key properties of FVPASUOWENJDCG-UHFFFAOYSA-N?

FVPASUOWENJDCG-UHFFFAOYSA-N has a molecular weight of 764.68 g/mol, XLogP of 11.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for FVPASUOWENJDCG-UHFFFAOYSA-N is sourced from PubChem (CID 118168627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118168627 — identifiers, structure, computed properties (public domain)

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