N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C30H27F3N6O3S — CID 59663700

IUPACN-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)C1(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N6O3S/c31-30(32,33)25-8-2-1-7-24(25)29(13-14-29)27(40)37-20-11-9-19(10-12-20)23-18-35-28-38-21-5-3-6-22(17-21)43(41,42)36-16-4-15-34-26(23)39-28/h1-3,5-12,17-18,36H,4,13-16H2,(H,37,40)(H2,34,35,38,39)
InChIKeyQHKUUQHCVFUZDV-UHFFFAOYSA-N
MW608.65 g/mol
LogP5.67
Rot. Bonds4

About N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59663700) has the molecular formula C30H27F3N6O3S and a molecular weight of 608.65 g/mol. Its IUPAC name is N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID59663700
Molecular FormulaC30H27F3N6O3S
Molecular Weight608.65 g/mol
Exact Mass608.18
IUPAC NameN-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)C1(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N6O3S/c31-30(32,33)25-8-2-1-7-24(25)29(13-14-29)27(40)37-20-11-9-19(10-12-20)23-18-35-28-38-21-5-3-6-22(17-21)43(41,42)36-16-4-15-34-26(23)39-28/h1-3,5-12,17-18,36H,4,13-16H2,(H,37,40)(H2,34,35,38,39)
InChIKeyQHKUUQHCVFUZDV-UHFFFAOYSA-N
XLogP5.67
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 59663700) is N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)C1(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is QHKUUQHCVFUZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O3S/c31-30(32,33)25-8-2-1-7-24(25)29(13-14-29)27(40)37-20-11-9-19(10-12-20)23-18-35-28-38-21-5-3-6-22(17-21)43(41,42)36-16-4-15-34-26(23)39-28/h1-3,5-12,17-18,36H,4,13-16H2,(H,37,40)(H2,34,35,38,39).
What are the key properties of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 608.65 g/mol, XLogP of 5.67, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59663700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).