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

C17H17ClF5N5O — CID 156539904

IUPAC(3R)-11-chloro-N-[(1S)-3,3-difluorocyclohexyl]-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(F)(F)C2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C17H17ClF5N5O/c1-15(17(21,22)23)8-27(14(29)25-9-3-2-4-16(19,20)6-9)10-7-24-12-5-11(18)26-28(12)13(10)15/h5,7,9H,2-4,6,8H2,1H3,(H,25,29)/t9-,15+/m0/s1
InChIKeyDXCAEFUWUFLVHU-BJOHPYRUSA-N
MW437.80 g/mol
LogP4.31
Rot. Bonds1

About (3R)-11-chloro-N-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-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 156539904) has the molecular formula C17H17ClF5N5O and a molecular weight of 437.80 g/mol. Its IUPAC name is (3R)-11-chloro-N-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539904
Molecular FormulaC17H17ClF5N5O
Molecular Weight437.80 g/mol
Exact Mass437.10
IUPAC Name(3R)-11-chloro-N-[(1S)-3,3-difluorocyclohexyl]-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(F)(F)C2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C17H17ClF5N5O/c1-15(17(21,22)23)8-27(14(29)25-9-3-2-4-16(19,20)6-9)10-7-24-12-5-11(18)26-28(12)13(10)15/h5,7,9H,2-4,6,8H2,1H3,(H,25,29)/t9-,15+/m0/s1
InChIKeyDXCAEFUWUFLVHU-BJOHPYRUSA-N
XLogP4.31
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.80
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-11-chloro-N-[(1S)-3,3-difluorocyclohexyl]-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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Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539904) is (3R)-11-chloro-N-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-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(F)(F)C2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-N-[(1S)-3,3-difluorocyclohexyl]-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 DXCAEFUWUFLVHU-BJOHPYRUSA-N. The full InChI is InChI=1S/C17H17ClF5N5O/c1-15(17(21,22)23)8-27(14(29)25-9-3-2-4-16(19,20)6-9)10-7-24-12-5-11(18)26-28(12)13(10)15/h5,7,9H,2-4,6,8H2,1H3,(H,25,29)/t9-,15+/m0/s1.
What are the key properties of (3R)-11-chloro-N-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-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 437.80 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[(1S)-3,3-difluorocyclohexyl]-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 156539904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).