QCRGCOZXJFAOAU-PGTIMRTPSA-N

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

C₃₁H₂₈Cl₂F₄N₂O₆S — CID 162565788

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

IUPAC2-[(2R,5R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)-4,4,4-trifluorobutan-2-yl]-3-oxomorpholin-2-yl]acetic acid

SMILESO=C(O)C[C@H]1OC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CN(c2ccccc2F)S(=O)(=O)C2CC2)CC(F)(F)F)C1=O

InChIInChI=1S/C31H28Cl2F4N2O6S/c32-20-10-8-18(9-11-20)28-29(19-4-3-5-21(33)14-19)45-26(15-27(40)41)30(42)39(28)22(16-31(35,36)37)17-38(46(43,44)23-12-13-23)25-7-2-1-6-24(25)34/h1-11,14,22-23,26,28-29H,12-13,15-17H2,(H,40,41)/t22?,26-,28-,29?/m1/s1

InChIKeyQCRGCOZXJFAOAU-PGTIMRTPSA-N

MW703.54 g/mol

LogP6.94

Rot. Bonds11

About QCRGCOZXJFAOAU-PGTIMRTPSA-N

QCRGCOZXJFAOAU-PGTIMRTPSA-N (PubChem CID 162565788) has the molecular formula C₃₁H₂₈Cl₂F₄N₂O₆S and a molecular weight of 703.54 g/mol. Its IUPAC name is 2-[(2R,5R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)-4,4,4-trifluorobutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name	QCRGCOZXJFAOAU-PGTIMRTPSA-N
PubChem CID	162565788
Molecular Formula	C₃₁H₂₈Cl₂F₄N₂O₆S
Molecular Weight	703.54 g/mol
Exact Mass	702.10
IUPAC Name	2-[(2R,5R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)-4,4,4-trifluorobutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILES	O=C(O)C[C@H]1OC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CN(c2ccccc2F)S(=O)(=O)C2CC2)CC(F)(F)F)C1=O
InChI	InChI=1S/C31H28Cl2F4N2O6S/c32-20-10-8-18(9-11-20)28-29(19-4-3-5-21(33)14-19)45-26(15-27(40)41)30(42)39(28)22(16-31(35,36)37)17-38(46(43,44)23-12-13-23)25-7-2-1-6-24(25)34/h1-11,14,22-23,26,28-29H,12-13,15-17H2,(H,40,41)/t22?,26-,28-,29?/m1/s1
InChIKey	QCRGCOZXJFAOAU-PGTIMRTPSA-N
XLogP	6.94
TPSA	104.22 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.54
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of QCRGCOZXJFAOAU-PGTIMRTPSA-N?

The IUPAC name of QCRGCOZXJFAOAU-PGTIMRTPSA-N (CID 162565788) is 2-[(2R,5R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)-4,4,4-trifluorobutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

What is the SMILES notation for QCRGCOZXJFAOAU-PGTIMRTPSA-N?

The canonical SMILES for QCRGCOZXJFAOAU-PGTIMRTPSA-N is O=C(O)C[C@H]1OC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CN(c2ccccc2F)S(=O)(=O)C2CC2)CC(F)(F)F)C1=O.

What is the InChIKey of QCRGCOZXJFAOAU-PGTIMRTPSA-N?

The InChIKey is QCRGCOZXJFAOAU-PGTIMRTPSA-N. The full InChI is InChI=1S/C31H28Cl2F4N2O6S/c32-20-10-8-18(9-11-20)28-29(19-4-3-5-21(33)14-19)45-26(15-27(40)41)30(42)39(28)22(16-31(35,36)37)17-38(46(43,44)23-12-13-23)25-7-2-1-6-24(25)34/h1-11,14,22-23,26,28-29H,12-13,15-17H2,(H,40,41)/t22?,26-,28-,29?/m1/s1.

What are the key properties of QCRGCOZXJFAOAU-PGTIMRTPSA-N?

QCRGCOZXJFAOAU-PGTIMRTPSA-N has a molecular weight of 703.54 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for QCRGCOZXJFAOAU-PGTIMRTPSA-N is sourced from PubChem (CID 162565788), 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 162565788 — identifiers, structure, computed properties (public domain)

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