(3R)-11-chloro-3-methyl-N-spiro[2.5]octan-6-yl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C19H21ClF3N5O — CID 156539327

IUPAC(3R)-11-chloro-3-methyl-N-spiro[2.5]octan-6-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(CC2)CC3)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C19H21ClF3N5O/c1-17(19(21,22)23)10-27(12-9-24-14-8-13(20)26-28(14)15(12)17)16(29)25-11-2-4-18(5-3-11)6-7-18/h8-9,11H,2-7,10H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyIBKSZVXKYWTXHV-QGZVFWFLSA-N
MW427.86 g/mol
LogP4.46
Rot. Bonds1

About (3R)-11-chloro-3-methyl-N-spiro[2.5]octan-6-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-spiro[2.5]octan-6-yl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539327) has the molecular formula C19H21ClF3N5O and a molecular weight of 427.86 g/mol. Its IUPAC name is (3R)-11-chloro-3-methyl-N-spiro[2.5]octan-6-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-spiro[2.5]octan-6-yl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539327
Molecular FormulaC19H21ClF3N5O
Molecular Weight427.86 g/mol
Exact Mass427.14
IUPAC Name(3R)-11-chloro-3-methyl-N-spiro[2.5]octan-6-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(CC2)CC3)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C19H21ClF3N5O/c1-17(19(21,22)23)10-27(12-9-24-14-8-13(20)26-28(14)15(12)17)16(29)25-11-2-4-18(5-3-11)6-7-18/h8-9,11H,2-7,10H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyIBKSZVXKYWTXHV-QGZVFWFLSA-N
XLogP4.46
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-11-chloro-3-methyl-N-spiro[2.5]octan-6-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-spiro[2.5]octan-6-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-spiro[2.5]octan-6-yl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539327) is (3R)-11-chloro-3-methyl-N-spiro[2.5]octan-6-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-spiro[2.5]octan-6-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-spiro[2.5]octan-6-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(CC2)CC3)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-3-methyl-N-spiro[2.5]octan-6-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 IBKSZVXKYWTXHV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21ClF3N5O/c1-17(19(21,22)23)10-27(12-9-24-14-8-13(20)26-28(14)15(12)17)16(29)25-11-2-4-18(5-3-11)6-7-18/h8-9,11H,2-7,10H2,1H3,(H,25,29)/t17-/m1/s1.
What are the key properties of (3R)-11-chloro-3-methyl-N-spiro[2.5]octan-6-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-spiro[2.5]octan-6-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 427.86 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-3-methyl-N-spiro[2.5]octan-6-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 156539327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).