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

C16H15ClF5N5O — CID 156539795

IUPAC(3R)-11-chloro-N-[(1R)-3,3-difluorocyclopentyl]-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]2CCC(F)(F)C2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C16H15ClF5N5O/c1-14(16(20,21)22)7-26(13(28)24-8-2-3-15(18,19)5-8)9-6-23-11-4-10(17)25-27(11)12(9)14/h4,6,8H,2-3,5,7H2,1H3,(H,24,28)/t8-,14-/m1/s1
InChIKeySIPGJZRJFAZNKQ-XLKFXECMSA-N
MW423.77 g/mol
LogP3.92
Rot. Bonds1

About (3R)-11-chloro-N-[(1R)-3,3-difluorocyclopentyl]-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)-3,3-difluorocyclopentyl]-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 156539795) has the molecular formula C16H15ClF5N5O and a molecular weight of 423.77 g/mol. Its IUPAC name is (3R)-11-chloro-N-[(1R)-3,3-difluorocyclopentyl]-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)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539795
Molecular FormulaC16H15ClF5N5O
Molecular Weight423.77 g/mol
Exact Mass423.09
IUPAC Name(3R)-11-chloro-N-[(1R)-3,3-difluorocyclopentyl]-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]2CCC(F)(F)C2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C16H15ClF5N5O/c1-14(16(20,21)22)7-26(13(28)24-8-2-3-15(18,19)5-8)9-6-23-11-4-10(17)25-27(11)12(9)14/h4,6,8H,2-3,5,7H2,1H3,(H,24,28)/t8-,14-/m1/s1
InChIKeySIPGJZRJFAZNKQ-XLKFXECMSA-N
XLogP3.92
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.77
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-11-chloro-N-[(1R)-3,3-difluorocyclopentyl]-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-[(1R)-3,3-difluorocyclopentyl]-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)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539795) is (3R)-11-chloro-N-[(1R)-3,3-difluorocyclopentyl]-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)-3,3-difluorocyclopentyl]-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)-3,3-difluorocyclopentyl]-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]2CCC(F)(F)C2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-N-[(1R)-3,3-difluorocyclopentyl]-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 SIPGJZRJFAZNKQ-XLKFXECMSA-N. The full InChI is InChI=1S/C16H15ClF5N5O/c1-14(16(20,21)22)7-26(13(28)24-8-2-3-15(18,19)5-8)9-6-23-11-4-10(17)25-27(11)12(9)14/h4,6,8H,2-3,5,7H2,1H3,(H,24,28)/t8-,14-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[(1R)-3,3-difluorocyclopentyl]-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)-3,3-difluorocyclopentyl]-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 423.77 g/mol, XLogP of 3.92, 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-[(1R)-3,3-difluorocyclopentyl]-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 156539795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).