(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

C27H25Cl2F3N6O3 — CID 167248817

IUPAC(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(C)c2ccnc(C(F)(F)F)c2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C27H25Cl2F3N6O3/c1-13-8-20-17(11-36(13)25(40)16-4-5-18(28)19(29)9-16)23-26(41)37(12-21(24(39)33-3)38(23)35-20)14(2)15-6-7-34-22(10-15)27(30,31)32/h4-7,9-10,13-14,21H,8,11-12H2,1-3H3,(H,33,39)/t13-,14?,21+/m1/s1
InChIKeyJAAUEILSJOELCP-FBVQZCABSA-N
MW609.44 g/mol
LogP4.69
Rot. Bonds4

About (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (PubChem CID 167248817) has the molecular formula C27H25Cl2F3N6O3 and a molecular weight of 609.44 g/mol. Its IUPAC name is (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.

Molecular Properties

Compound Name(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
PubChem CID167248817
Molecular FormulaC27H25Cl2F3N6O3
Molecular Weight609.44 g/mol
Exact Mass608.13
IUPAC Name(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(C)c2ccnc(C(F)(F)F)c2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C27H25Cl2F3N6O3/c1-13-8-20-17(11-36(13)25(40)16-4-5-18(28)19(29)9-16)23-26(41)37(12-21(24(39)33-3)38(23)35-20)14(2)15-6-7-34-22(10-15)27(30,31)32/h4-7,9-10,13-14,21H,8,11-12H2,1-3H3,(H,33,39)/t13-,14?,21+/m1/s1
InChIKeyJAAUEILSJOELCP-FBVQZCABSA-N
XLogP4.69
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
The IUPAC name of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (CID 167248817) is (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.
What is the SMILES notation for (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
The canonical SMILES for (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is CNC(=O)[C@@H]1CN(C(C)c2ccnc(C(F)(F)F)c2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3.
What is the InChIKey of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
The InChIKey is JAAUEILSJOELCP-FBVQZCABSA-N. The full InChI is InChI=1S/C27H25Cl2F3N6O3/c1-13-8-20-17(11-36(13)25(40)16-4-5-18(28)19(29)9-16)23-26(41)37(12-21(24(39)33-3)38(23)35-20)14(2)15-6-7-34-22(10-15)27(30,31)32/h4-7,9-10,13-14,21H,8,11-12H2,1-3H3,(H,33,39)/t13-,14?,21+/m1/s1.
What are the key properties of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide has a molecular weight of 609.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is sourced from PubChem (CID 167248817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).