(2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide

C19H18ClF3N4O2 — CID 177158092

IUPAC(2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide
SMILESC[C@@H](NC(=O)C1=CC(Cl)=NN2C1=N[C@@H]1COCC[C@@H]12)c1cccc(C(F)F)c1F
InChIInChI=1S/C19H18ClF3N4O2/c1-9(10-3-2-4-11(16(10)21)17(22)23)24-19(28)12-7-15(20)26-27-14-5-6-29-8-13(14)25-18(12)27/h2-4,7,9,13-14,17H,5-6,8H2,1H3,(H,24,28)/t9-,13-,14+/m1/s1
InChIKeyKUDGDPZLLXOYSQ-FZQKWOKYSA-N
MW426.83 g/mol
LogP3.30
Rot. Bonds4

About (2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide

(2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide (PubChem CID 177158092) has the molecular formula C19H18ClF3N4O2 and a molecular weight of 426.83 g/mol. Its IUPAC name is (2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide.

Molecular Properties

Compound Name(2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide
PubChem CID177158092
Molecular FormulaC19H18ClF3N4O2
Molecular Weight426.83 g/mol
Exact Mass426.11
IUPAC Name(2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide
SMILESC[C@@H](NC(=O)C1=CC(Cl)=NN2C1=N[C@@H]1COCC[C@@H]12)c1cccc(C(F)F)c1F
InChIInChI=1S/C19H18ClF3N4O2/c1-9(10-3-2-4-11(16(10)21)17(22)23)24-19(28)12-7-15(20)26-27-14-5-6-29-8-13(14)25-18(12)27/h2-4,7,9,13-14,17H,5-6,8H2,1H3,(H,24,28)/t9-,13-,14+/m1/s1
InChIKeyKUDGDPZLLXOYSQ-FZQKWOKYSA-N
XLogP3.30
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide?
The IUPAC name of (2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide (CID 177158092) is (2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide.
What is the SMILES notation for (2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide?
The canonical SMILES for (2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide is C[C@@H](NC(=O)C1=CC(Cl)=NN2C1=N[C@@H]1COCC[C@@H]12)c1cccc(C(F)F)c1F.
What is the InChIKey of (2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide?
The InChIKey is KUDGDPZLLXOYSQ-FZQKWOKYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2/c1-9(10-3-2-4-11(16(10)21)17(22)23)24-19(28)12-7-15(20)26-27-14-5-6-29-8-13(14)25-18(12)27/h2-4,7,9,13-14,17H,5-6,8H2,1H3,(H,24,28)/t9-,13-,14+/m1/s1.
What are the key properties of (2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide?
(2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide has a molecular weight of 426.83 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-12-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-8,10,12-triene-10-carboxamide is sourced from PubChem (CID 177158092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).