5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid

C27H28F6N2O4 — CID 24953712

IUPAC5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(CN2CCC(CC3CC3)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ccc1O
InChIInChI=1S/C27H28F6N2O4/c28-26(29,30)19-9-18(10-20(12-19)27(31,32)33)14-34-24(39)25(13-16-1-2-16)5-7-35(8-6-25)15-17-3-4-22(36)21(11-17)23(37)38/h3-4,9-12,16,36H,1-2,5-8,13-15H2,(H,34,39)(H,37,38)
InChIKeyFWRKGDARMYDIRM-UHFFFAOYSA-N
MW558.52 g/mol
LogP5.83
Rot. Bonds8

About 5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid

5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid (PubChem CID 24953712) has the molecular formula C27H28F6N2O4 and a molecular weight of 558.52 g/mol. Its IUPAC name is 5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid
PubChem CID24953712
Molecular FormulaC27H28F6N2O4
Molecular Weight558.52 g/mol
Exact Mass558.20
IUPAC Name5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(CN2CCC(CC3CC3)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ccc1O
InChIInChI=1S/C27H28F6N2O4/c28-26(29,30)19-9-18(10-20(12-19)27(31,32)33)14-34-24(39)25(13-16-1-2-16)5-7-35(8-6-25)15-17-3-4-22(36)21(11-17)23(37)38/h3-4,9-12,16,36H,1-2,5-8,13-15H2,(H,34,39)(H,37,38)
InChIKeyFWRKGDARMYDIRM-UHFFFAOYSA-N
XLogP5.83
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid (CID 24953712) is 5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid is O=C(O)c1cc(CN2CCC(CC3CC3)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ccc1O.
What is the InChIKey of 5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid?
The InChIKey is FWRKGDARMYDIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N2O4/c28-26(29,30)19-9-18(10-20(12-19)27(31,32)33)14-34-24(39)25(13-16-1-2-16)5-7-35(8-6-25)15-17-3-4-22(36)21(11-17)23(37)38/h3-4,9-12,16,36H,1-2,5-8,13-15H2,(H,34,39)(H,37,38).
What are the key properties of 5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid?
5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid has a molecular weight of 558.52 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 24953712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).