(1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid

About (1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid

(1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid (PubChem CID 172618799) has the molecular formula C27H28BrF4NO6 and a molecular weight of 618.42 g/mol. Its IUPAC name is (1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name	(1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid
PubChem CID	172618799
Molecular Formula	C27H28BrF4NO6
Molecular Weight	618.42 g/mol
Exact Mass	617.10
IUPAC Name	(1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid
SMILES	O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2F)C[C@](O)(OCC2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChI	InChI=1S/C27H28BrF4NO6/c28-18-4-1-16(2-5-18)19-12-26(37,39-14-15-7-9-38-10-8-15)13-20(23(19)25(35)36)24(34)33-22-6-3-17(11-21(22)29)27(30,31)32/h1-6,11,15,19-20,23,37H,7-10,12-14H2,(H,33,34)(H,35,36)/t19-,20-,23-,26+/m0/s1
InChIKey	BIZZVZBRJATFGU-LEQUEVMJSA-N
XLogP	5.57
TPSA	105.09 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.42
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid?

The IUPAC name of (1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid (CID 172618799) is (1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid?

The canonical SMILES for (1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2F)C[C@](O)(OCC2CCOCC2)C[C@H]1c1ccc(Br)cc1.

What is the InChIKey of (1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid?

The InChIKey is BIZZVZBRJATFGU-LEQUEVMJSA-N. The full InChI is InChI=1S/C27H28BrF4NO6/c28-18-4-1-16(2-5-18)19-12-26(37,39-14-15-7-9-38-10-8-15)13-20(23(19)25(35)36)24(34)33-22-6-3-17(11-21(22)29)27(30,31)32/h1-6,11,15,19-20,23,37H,7-10,12-14H2,(H,33,34)(H,35,36)/t19-,20-,23-,26+/m0/s1.

What are the key properties of (1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid?

(1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 618.42 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).