N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide

C25H37F3N2O5 — CID 71713636

IUPACN-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide
SMILESO=C(c1cc(F)c(F)cc1F)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1
InChIInChI=1S/C25H37F3N2O5/c26-18-13-20(28)19(27)12-17(18)25(35)30(16-8-4-3-5-9-16)11-7-2-1-6-10-29-14-22(32)24(34)23(33)21(29)15-31/h12-13,16,21-24,31-34H,1-11,14-15H2/t21-,22+,23-,24-/m1/s1
InChIKeyGTIKFZJTJQJHCM-UEQSERJNSA-N
MW502.57 g/mol
LogP2.20
Rot. Bonds10

About N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide

N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide (PubChem CID 71713636) has the molecular formula C25H37F3N2O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide
PubChem CID71713636
Molecular FormulaC25H37F3N2O5
Molecular Weight502.57 g/mol
Exact Mass502.27
IUPAC NameN-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide
SMILESO=C(c1cc(F)c(F)cc1F)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1
InChIInChI=1S/C25H37F3N2O5/c26-18-13-20(28)19(27)12-17(18)25(35)30(16-8-4-3-5-9-16)11-7-2-1-6-10-29-14-22(32)24(34)23(33)21(29)15-31/h12-13,16,21-24,31-34H,1-11,14-15H2/t21-,22+,23-,24-/m1/s1
InChIKeyGTIKFZJTJQJHCM-UEQSERJNSA-N
XLogP2.20
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide?
The IUPAC name of N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide (CID 71713636) is N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide.
What is the SMILES notation for N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide?
The canonical SMILES for N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide is O=C(c1cc(F)c(F)cc1F)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide?
The InChIKey is GTIKFZJTJQJHCM-UEQSERJNSA-N. The full InChI is InChI=1S/C25H37F3N2O5/c26-18-13-20(28)19(27)12-17(18)25(35)30(16-8-4-3-5-9-16)11-7-2-1-6-10-29-14-22(32)24(34)23(33)21(29)15-31/h12-13,16,21-24,31-34H,1-11,14-15H2/t21-,22+,23-,24-/m1/s1.
What are the key properties of N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide?
N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide has a molecular weight of 502.57 g/mol, XLogP of 2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2,4,5-trifluoro-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide is sourced from PubChem (CID 71713636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).