JFWNRDDQPJJBTB-BPZDKFOGSA-N

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

C₂₅H₃₁F₃N₂O₅ — CID 10391116

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

IUPAC(2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid

SMILESCc1oc(-c2cccc(C(F)(F)F)c2)nc1COCC1CCCC(C(=O)N[C@H](C(=O)O)C(C)C)C1

InChIInChI=1S/C25H31F3N2O5/c1-14(2)21(24(32)33)30-22(31)17-7-4-6-16(10-17)12-34-13-20-15(3)35-23(29-20)18-8-5-9-19(11-18)25(26,27)28/h5,8-9,11,14,16-17,21H,4,6-7,10,12-13H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,21-/m0/s1

InChIKeyJFWNRDDQPJJBTB-BPZDKFOGSA-N

MW496.53 g/mol

LogP5.22

Rot. Bonds9

About JFWNRDDQPJJBTB-BPZDKFOGSA-N

JFWNRDDQPJJBTB-BPZDKFOGSA-N (PubChem CID 10391116) has the molecular formula C₂₅H₃₁F₃N₂O₅ and a molecular weight of 496.53 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name	JFWNRDDQPJJBTB-BPZDKFOGSA-N
PubChem CID	10391116
Molecular Formula	C₂₅H₃₁F₃N₂O₅
Molecular Weight	496.53 g/mol
Exact Mass	496.22
IUPAC Name	(2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid
SMILES	Cc1oc(-c2cccc(C(F)(F)F)c2)nc1COCC1CCCC(C(=O)N[C@H](C(=O)O)C(C)C)C1
InChI	InChI=1S/C25H31F3N2O5/c1-14(2)21(24(32)33)30-22(31)17-7-4-6-16(10-17)12-34-13-20-15(3)35-23(29-20)18-8-5-9-19(11-18)25(26,27)28/h5,8-9,11,14,16-17,21H,4,6-7,10,12-13H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,21-/m0/s1
InChIKey	JFWNRDDQPJJBTB-BPZDKFOGSA-N
XLogP	5.22
TPSA	101.66 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of JFWNRDDQPJJBTB-BPZDKFOGSA-N?

The IUPAC name of JFWNRDDQPJJBTB-BPZDKFOGSA-N (CID 10391116) is (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid.

What is the SMILES notation for JFWNRDDQPJJBTB-BPZDKFOGSA-N?

The canonical SMILES for JFWNRDDQPJJBTB-BPZDKFOGSA-N is Cc1oc(-c2cccc(C(F)(F)F)c2)nc1COCC1CCCC(C(=O)N[C@H](C(=O)O)C(C)C)C1.

What is the InChIKey of JFWNRDDQPJJBTB-BPZDKFOGSA-N?

The InChIKey is JFWNRDDQPJJBTB-BPZDKFOGSA-N. The full InChI is InChI=1S/C25H31F3N2O5/c1-14(2)21(24(32)33)30-22(31)17-7-4-6-16(10-17)12-34-13-20-15(3)35-23(29-20)18-8-5-9-19(11-18)25(26,27)28/h5,8-9,11,14,16-17,21H,4,6-7,10,12-13H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,21-/m0/s1.

What are the key properties of JFWNRDDQPJJBTB-BPZDKFOGSA-N?

JFWNRDDQPJJBTB-BPZDKFOGSA-N has a molecular weight of 496.53 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for JFWNRDDQPJJBTB-BPZDKFOGSA-N is sourced from PubChem (CID 10391116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 10391116 — identifiers, structure, computed properties (public domain)

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