N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

C26H33F3N4O2 — CID 129105328

IUPACN-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1CO)N1CCN(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C26H33F3N4O2/c27-23-14-22(15-24(28)25(23)29)32-10-12-33(13-11-32)26(35)30-8-6-20-7-9-31(17-21(20)18-34)16-19-4-2-1-3-5-19/h1-5,14-15,20-21,34H,6-13,16-18H2,(H,30,35)
InChIKeyLVCZYMPTMUGQOL-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.46
Rot. Bonds7

About N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105328) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID129105328
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC NameN-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1CO)N1CCN(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C26H33F3N4O2/c27-23-14-22(15-24(28)25(23)29)32-10-12-33(13-11-32)26(35)30-8-6-20-7-9-31(17-21(20)18-34)16-19-4-2-1-3-5-19/h1-5,14-15,20-21,34H,6-13,16-18H2,(H,30,35)
InChIKeyLVCZYMPTMUGQOL-UHFFFAOYSA-N
XLogP3.46
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-Phenyl-N-(4-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)butyl)piperazine-1-carboxamide
CID 73670893
1-[2-(1-Benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea
CID 129105250
US11033539, Cpd. No. 6-5
CID 129105270
US11033539, Cpd. No. 4-17
CID 129105281
US11033539, Cpd. No. 7-1
CID 129105285
US11033539, Cpd. No. 4-71
CID 129105304
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide
CID 129105308
US11033539, Cpd. No. 6-14
CID 129105333
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105348
US11033539, Cpd. No. 4-36
CID 129105353
US11033539, Cpd. No. 6-6
CID 129105395
US11033539, Cpd. No. 7-6
CID 129105411

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105328) is N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is O=C(NCCC1CCN(Cc2ccccc2)CC1CO)N1CCN(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is LVCZYMPTMUGQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c27-23-14-22(15-24(28)25(23)29)32-10-12-33(13-11-32)26(35)30-8-6-20-7-9-31(17-21(20)18-34)16-19-4-2-1-3-5-19/h1-5,14-15,20-21,34H,6-13,16-18H2,(H,30,35).
What are the key properties of N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).