[(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

C20H26ClF3N4O — CID 130313171

IUPAC[(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESCC1CCN(CCN(Cc2ccccc2Cl)C(O)c2cc(C(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C20H26ClF3N4O/c1-14-6-8-27(9-7-14)10-11-28(13-15-4-2-3-5-16(15)21)19(29)17-12-18(26-25-17)20(22,23)24/h2-5,12,14,19,29H,6-11,13H2,1H3,(H,25,26)
InChIKeyQDNBKXXKLQAELT-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.31
Rot. Bonds7

About [(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

[(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 130313171) has the molecular formula C20H26ClF3N4O and a molecular weight of 430.90 g/mol. Its IUPAC name is [(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID130313171
Molecular FormulaC20H26ClF3N4O
Molecular Weight430.90 g/mol
Exact Mass430.17
IUPAC Name[(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESCC1CCN(CCN(Cc2ccccc2Cl)C(O)c2cc(C(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C20H26ClF3N4O/c1-14-6-8-27(9-7-14)10-11-28(13-15-4-2-3-5-16(15)21)19(29)17-12-18(26-25-17)20(22,23)24/h2-5,12,14,19,29H,6-11,13H2,1H3,(H,25,26)
InChIKeyQDNBKXXKLQAELT-UHFFFAOYSA-N
XLogP4.31
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 130313171) is [(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is CC1CCN(CCN(Cc2ccccc2Cl)C(O)c2cc(C(F)(F)F)n[nH]2)CC1.
What is the InChIKey of [(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is QDNBKXXKLQAELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N4O/c1-14-6-8-27(9-7-14)10-11-28(13-15-4-2-3-5-16(15)21)19(29)17-12-18(26-25-17)20(22,23)24/h2-5,12,14,19,29H,6-11,13H2,1H3,(H,25,26).
What are the key properties of [(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 430.90 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 130313171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).