N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide

C33H35F6N3O2 — CID 54118167

IUPACN-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(CCCCC2(C(O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C33H35F6N3O2/c34-32(35,36)21-40-30(44)31(26-12-4-1-9-23(26)24-10-2-5-13-27(24)31)17-7-8-18-42-19-15-22(16-20-42)41-29(43)25-11-3-6-14-28(25)33(37,38)39/h1-6,9-14,22,30,40,44H,7-8,15-21H2,(H,41,43)
InChIKeyNLUHQWWCRSLSNR-UHFFFAOYSA-N
MW619.65 g/mol
LogP6.51
Rot. Bonds10

About N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide

N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide (PubChem CID 54118167) has the molecular formula C33H35F6N3O2 and a molecular weight of 619.65 g/mol. Its IUPAC name is N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
PubChem CID54118167
Molecular FormulaC33H35F6N3O2
Molecular Weight619.65 g/mol
Exact Mass619.26
IUPAC NameN-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(CCCCC2(C(O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C33H35F6N3O2/c34-32(35,36)21-40-30(44)31(26-12-4-1-9-23(26)24-10-2-5-13-27(24)31)17-7-8-18-42-19-15-22(16-20-42)41-29(43)25-11-3-6-14-28(25)33(37,38)39/h1-6,9-14,22,30,40,44H,7-8,15-21H2,(H,41,43)
InChIKeyNLUHQWWCRSLSNR-UHFFFAOYSA-N
XLogP6.51
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide (CID 54118167) is N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide is O=C(NC1CCN(CCCCC2(C(O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is NLUHQWWCRSLSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F6N3O2/c34-32(35,36)21-40-30(44)31(26-12-4-1-9-23(26)24-10-2-5-13-27(24)31)17-7-8-18-42-19-15-22(16-20-42)41-29(43)25-11-3-6-14-28(25)33(37,38)39/h1-6,9-14,22,30,40,44H,7-8,15-21H2,(H,41,43).
What are the key properties of N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide?
N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 619.65 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 54118167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).