1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate

C21H22ClFN4O2 — CID 68672176

IUPAC1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate
SMILESCN1CCCCC1C(NC(=O)Oc1ccc2[nH]ncc2c1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C21H22ClFN4O2/c1-27-7-3-2-4-19(27)20(13-8-15(22)11-16(23)9-13)25-21(28)29-17-5-6-18-14(10-17)12-24-26-18/h5-6,8-12,19-20H,2-4,7H2,1H3,(H,24,26)(H,25,28)
InChIKeyRCOFTTWHZYPIAT-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.67
Rot. Bonds4

About 1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate

1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate (PubChem CID 68672176) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate.

Molecular Properties

Compound Name1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate
PubChem CID68672176
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate
SMILESCN1CCCCC1C(NC(=O)Oc1ccc2[nH]ncc2c1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C21H22ClFN4O2/c1-27-7-3-2-4-19(27)20(13-8-15(22)11-16(23)9-13)25-21(28)29-17-5-6-18-14(10-17)12-24-26-18/h5-6,8-12,19-20H,2-4,7H2,1H3,(H,24,26)(H,25,28)
InChIKeyRCOFTTWHZYPIAT-UHFFFAOYSA-N
XLogP4.67
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate?
The IUPAC name of 1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate (CID 68672176) is 1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate.
What is the SMILES notation for 1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate?
The canonical SMILES for 1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate is CN1CCCCC1C(NC(=O)Oc1ccc2[nH]ncc2c1)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate?
The InChIKey is RCOFTTWHZYPIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-27-7-3-2-4-19(27)20(13-8-15(22)11-16(23)9-13)25-21(28)29-17-5-6-18-14(10-17)12-24-26-18/h5-6,8-12,19-20H,2-4,7H2,1H3,(H,24,26)(H,25,28).
What are the key properties of 1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate?
1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate has a molecular weight of 416.88 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate is sourced from PubChem (CID 68672176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).