GVMHMXATPJBESL-UHFFFAOYSA-N

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

C₂₈H₃₁F₆N₅O₂ — CID 147715184

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

IUPAC4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide

SMILESCCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccccc2)CC(C)(C(=O)NCCc2n[nH]c(C)n2)N1

InChIInChI=1S/C28H31F6N5O2/c1-4-22(41-15-18-12-20(27(29,30)31)14-21(13-18)28(32,33)34)26(19-8-6-5-7-9-19)16-25(3,39-26)24(40)35-11-10-23-36-17(2)37-38-23/h5-9,12-14,22,39H,4,10-11,15-16H2,1-3H3,(H,35,40)(H,36,37,38)

InChIKeyGVMHMXATPJBESL-UHFFFAOYSA-N

MW583.58 g/mol

LogP5.45

Rot. Bonds10

About GVMHMXATPJBESL-UHFFFAOYSA-N

GVMHMXATPJBESL-UHFFFAOYSA-N (PubChem CID 147715184) has the molecular formula C₂₈H₃₁F₆N₅O₂ and a molecular weight of 583.58 g/mol. Its IUPAC name is 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide.

Molecular Properties

Compound Name	GVMHMXATPJBESL-UHFFFAOYSA-N
PubChem CID	147715184
Molecular Formula	C₂₈H₃₁F₆N₅O₂
Molecular Weight	583.58 g/mol
Exact Mass	583.24
IUPAC Name	4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide
SMILES	CCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccccc2)CC(C)(C(=O)NCCc2n[nH]c(C)n2)N1
InChI	InChI=1S/C28H31F6N5O2/c1-4-22(41-15-18-12-20(27(29,30)31)14-21(13-18)28(32,33)34)26(19-8-6-5-7-9-19)16-25(3,39-26)24(40)35-11-10-23-36-17(2)37-38-23/h5-9,12-14,22,39H,4,10-11,15-16H2,1-3H3,(H,35,40)(H,36,37,38)
InChIKey	GVMHMXATPJBESL-UHFFFAOYSA-N
XLogP	5.45
TPSA	91.93 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of GVMHMXATPJBESL-UHFFFAOYSA-N (CID 147715184) is 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl]-2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-phenylazetidine-2-carboxamide.

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

The canonical SMILES for GVMHMXATPJBESL-UHFFFAOYSA-N is CCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccccc2)CC(C)(C(=O)NCCc2n[nH]c(C)n2)N1.

What is the InChIKey of GVMHMXATPJBESL-UHFFFAOYSA-N?

The InChIKey is GVMHMXATPJBESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N5O2/c1-4-22(41-15-18-12-20(27(29,30)31)14-21(13-18)28(32,33)34)26(19-8-6-5-7-9-19)16-25(3,39-26)24(40)35-11-10-23-36-17(2)37-38-23/h5-9,12-14,22,39H,4,10-11,15-16H2,1-3H3,(H,35,40)(H,36,37,38).

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

GVMHMXATPJBESL-UHFFFAOYSA-N has a molecular weight of 583.58 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for GVMHMXATPJBESL-UHFFFAOYSA-N is sourced from PubChem (CID 147715184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 147715184 — identifiers, structure, computed properties (public domain)

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