N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide

C18H21F3N6O — CID 71463137

IUPACN-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide
SMILESCC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H21F3N6O/c1-11(28)23-9-15-25-14-8-24-17-13(2-5-22-17)16(14)27(15)12-3-6-26(7-4-12)10-18(19,20)21/h2,5,8,12H,3-4,6-7,9-10H2,1H3,(H,22,24)(H,23,28)
InChIKeyRACXBGIDSNEZCG-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.75
Rot. Bonds4

About N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide

N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide (PubChem CID 71463137) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide
PubChem CID71463137
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC NameN-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide
SMILESCC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H21F3N6O/c1-11(28)23-9-15-25-14-8-24-17-13(2-5-22-17)16(14)27(15)12-3-6-26(7-4-12)10-18(19,20)21/h2,5,8,12H,3-4,6-7,9-10H2,1H3,(H,22,24)(H,23,28)
InChIKeyRACXBGIDSNEZCG-UHFFFAOYSA-N
XLogP2.75
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide?
The IUPAC name of N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide (CID 71463137) is N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide is CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide?
The InChIKey is RACXBGIDSNEZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-11(28)23-9-15-25-14-8-24-17-13(2-5-22-17)16(14)27(15)12-3-6-26(7-4-12)10-18(19,20)21/h2,5,8,12H,3-4,6-7,9-10H2,1H3,(H,22,24)(H,23,28).
What are the key properties of N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide?
N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide has a molecular weight of 394.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide is sourced from PubChem (CID 71463137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).