(3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C20H23ClF3N5O2 — CID 156539444

IUPAC(3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)NC2CCC3(CCCO3)CC2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H23ClF3N5O2/c1-18(20(22,23)24)11-28(13-10-25-15-9-14(21)27-29(15)16(13)18)17(30)26-12-3-6-19(7-4-12)5-2-8-31-19/h9-10,12H,2-8,11H2,1H3,(H,26,30)/t12?,18-,19?/m1/s1
InChIKeyMKAHYBPJRUKHRF-NCEKKXQESA-N
MW457.88 g/mol
LogP4.22
Rot. Bonds1

About (3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539444) has the molecular formula C20H23ClF3N5O2 and a molecular weight of 457.88 g/mol. Its IUPAC name is (3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539444
Molecular FormulaC20H23ClF3N5O2
Molecular Weight457.88 g/mol
Exact Mass457.15
IUPAC Name(3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)NC2CCC3(CCCO3)CC2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H23ClF3N5O2/c1-18(20(22,23)24)11-28(13-10-25-15-9-14(21)27-29(15)16(13)18)17(30)26-12-3-6-19(7-4-12)5-2-8-31-19/h9-10,12H,2-8,11H2,1H3,(H,26,30)/t12?,18-,19?/m1/s1
InChIKeyMKAHYBPJRUKHRF-NCEKKXQESA-N
XLogP4.22
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539444) is (3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for (3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is C[C@@]1(C(F)(F)F)CN(C(=O)NC2CCC3(CCCO3)CC2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is MKAHYBPJRUKHRF-NCEKKXQESA-N. The full InChI is InChI=1S/C20H23ClF3N5O2/c1-18(20(22,23)24)11-28(13-10-25-15-9-14(21)27-29(15)16(13)18)17(30)26-12-3-6-19(7-4-12)5-2-8-31-19/h9-10,12H,2-8,11H2,1H3,(H,26,30)/t12?,18-,19?/m1/s1.
What are the key properties of (3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 457.88 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 156539444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).