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

C17H19ClF3N5O2 — CID 156539576

IUPAC(3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-3-methyl-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)N[C@@H]2CCCC[C@H]2O)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C17H19ClF3N5O2/c1-16(17(19,20)21)8-25(15(28)23-9-4-2-3-5-11(9)27)10-7-22-13-6-12(18)24-26(13)14(10)16/h6-7,9,11,27H,2-5,8H2,1H3,(H,23,28)/t9-,11-,16-/m1/s1
InChIKeySMXGBZNPLHILBB-ZYSBLVPFSA-N
MW417.82 g/mol
LogP3.04
Rot. Bonds1

About (3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-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-[(1R,2R)-2-hydroxycyclohexyl]-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 156539576) has the molecular formula C17H19ClF3N5O2 and a molecular weight of 417.82 g/mol. Its IUPAC name is (3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-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-[(1R,2R)-2-hydroxycyclohexyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539576
Molecular FormulaC17H19ClF3N5O2
Molecular Weight417.82 g/mol
Exact Mass417.12
IUPAC Name(3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-3-methyl-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)N[C@@H]2CCCC[C@H]2O)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C17H19ClF3N5O2/c1-16(17(19,20)21)8-25(15(28)23-9-4-2-3-5-11(9)27)10-7-22-13-6-12(18)24-26(13)14(10)16/h6-7,9,11,27H,2-5,8H2,1H3,(H,23,28)/t9-,11-,16-/m1/s1
InChIKeySMXGBZNPLHILBB-ZYSBLVPFSA-N
XLogP3.04
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-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-[(1R,2R)-2-hydroxycyclohexyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539576) is (3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-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-[(1R,2R)-2-hydroxycyclohexyl]-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-[(1R,2R)-2-hydroxycyclohexyl]-3-methyl-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)N[C@@H]2CCCC[C@H]2O)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-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 SMXGBZNPLHILBB-ZYSBLVPFSA-N. The full InChI is InChI=1S/C17H19ClF3N5O2/c1-16(17(19,20)21)8-25(15(28)23-9-4-2-3-5-11(9)27)10-7-22-13-6-12(18)24-26(13)14(10)16/h6-7,9,11,27H,2-5,8H2,1H3,(H,23,28)/t9-,11-,16-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-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-[(1R,2R)-2-hydroxycyclohexyl]-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 417.82 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-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 156539576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).