N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C30H27F3N6O4S — CID 59663720

IUPACN-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2ccc(O)c(c2)N3)cc1)C1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H27F3N6O4S/c31-30(32,33)20-4-1-3-19(15-20)29(11-12-29)27(41)37-21-7-5-18(6-8-21)23-17-35-28-38-24-16-22(9-10-25(24)40)44(42,43)36-14-2-13-34-26(23)39-28/h1,3-10,15-17,36,40H,2,11-14H2,(H,37,41)(H2,34,35,38,39)
InChIKeyLKAOHDBMHKQGDV-UHFFFAOYSA-N
MW624.65 g/mol
LogP5.38
Rot. Bonds4

About N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59663720) has the molecular formula C30H27F3N6O4S and a molecular weight of 624.65 g/mol. Its IUPAC name is N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID59663720
Molecular FormulaC30H27F3N6O4S
Molecular Weight624.65 g/mol
Exact Mass624.18
IUPAC NameN-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2ccc(O)c(c2)N3)cc1)C1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H27F3N6O4S/c31-30(32,33)20-4-1-3-19(15-20)29(11-12-29)27(41)37-21-7-5-18(6-8-21)23-17-35-28-38-24-16-22(9-10-25(24)40)44(42,43)36-14-2-13-34-26(23)39-28/h1,3-10,15-17,36,40H,2,11-14H2,(H,37,41)(H2,34,35,38,39)
InChIKeyLKAOHDBMHKQGDV-UHFFFAOYSA-N
XLogP5.38
TPSA145.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 59663720) is N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2ccc(O)c(c2)N3)cc1)C1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is LKAOHDBMHKQGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O4S/c31-30(32,33)20-4-1-3-19(15-20)29(11-12-29)27(41)37-21-7-5-18(6-8-21)23-17-35-28-38-24-16-22(9-10-25(24)40)44(42,43)36-14-2-13-34-26(23)39-28/h1,3-10,15-17,36,40H,2,11-14H2,(H,37,41)(H2,34,35,38,39).
What are the key properties of N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 624.65 g/mol, XLogP of 5.38, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59663720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).