(3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C18H21ClF3N5O2 — CID 156539546

IUPAC(3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)CC(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)CCO1
InChIInChI=1S/C18H21ClF3N5O2/c1-16(2)7-10(4-5-29-16)24-15(28)26-9-17(3,18(20,21)22)14-11(26)8-23-13-6-12(19)25-27(13)14/h6,8,10H,4-5,7,9H2,1-3H3,(H,24,28)/t10?,17-/m1/s1
InChIKeyKSVBSYXZMMSOTQ-NPMYUJNRSA-N
MW431.85 g/mol
LogP3.69
Rot. Bonds1

About (3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539546) has the molecular formula C18H21ClF3N5O2 and a molecular weight of 431.85 g/mol. Its IUPAC name is (3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-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-N-(2,2-dimethyloxan-4-yl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539546
Molecular FormulaC18H21ClF3N5O2
Molecular Weight431.85 g/mol
Exact Mass431.13
IUPAC Name(3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)CC(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)CCO1
InChIInChI=1S/C18H21ClF3N5O2/c1-16(2)7-10(4-5-29-16)24-15(28)26-9-17(3,18(20,21)22)14-11(26)8-23-13-6-12(19)25-27(13)14/h6,8,10H,4-5,7,9H2,1-3H3,(H,24,28)/t10?,17-/m1/s1
InChIKeyKSVBSYXZMMSOTQ-NPMYUJNRSA-N
XLogP3.69
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-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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Related Compounds

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CID 156539327
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CID 156539606
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CID 156539627
US20240018157, Example 106
CID 156539768
US20240018157, Example 50
CID 156539815
US20240018157, Example 99
CID 156539870
US20240018157, Example 53
CID 156539904
US20240018157, Example 54
CID 156540147
US20240018157, Example 164
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US20240018157, Example 64
CID 156563668
US20240018157, Example 37
CID 156563697
US20240018157, Example 109
CID 156563849

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-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-N-(2,2-dimethyloxan-4-yl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539546) is (3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-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-N-(2,2-dimethyloxan-4-yl)-3-methyl-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-N-(2,2-dimethyloxan-4-yl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C)CC(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)CCO1.
What is the InChIKey of (3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is KSVBSYXZMMSOTQ-NPMYUJNRSA-N. The full InChI is InChI=1S/C18H21ClF3N5O2/c1-16(2)7-10(4-5-29-16)24-15(28)26-9-17(3,18(20,21)22)14-11(26)8-23-13-6-12(19)25-27(13)14/h6,8,10H,4-5,7,9H2,1-3H3,(H,24,28)/t10?,17-/m1/s1.
What are the key properties of (3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-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 431.85 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-(2,2-dimethyloxan-4-yl)-3-methyl-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 156539546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).