N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C31H29F3N6OS — CID 71123908

IUPACN-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(-c2cnc3nc2NCCCNSc2cccc(c2)N3)cc1)C1(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C31H29F3N6OS/c32-31(33,34)26-8-2-1-7-25(26)30(13-14-30)28(41)36-18-20-9-11-21(12-10-20)24-19-37-29-39-22-5-3-6-23(17-22)42-38-16-4-15-35-27(24)40-29/h1-3,5-12,17,19,38H,4,13-16,18H2,(H,36,41)(H2,35,37,39,40)
InChIKeyPKEVUHGKMNWYGL-UHFFFAOYSA-N
MW590.68 g/mol
LogP6.67
Rot. Bonds5

About N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 71123908) has the molecular formula C31H29F3N6OS and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID71123908
Molecular FormulaC31H29F3N6OS
Molecular Weight590.68 g/mol
Exact Mass590.21
IUPAC NameN-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(-c2cnc3nc2NCCCNSc2cccc(c2)N3)cc1)C1(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C31H29F3N6OS/c32-31(33,34)26-8-2-1-7-25(26)30(13-14-30)28(41)36-18-20-9-11-21(12-10-20)24-19-37-29-39-22-5-3-6-23(17-22)42-38-16-4-15-35-27(24)40-29/h1-3,5-12,17,19,38H,4,13-16,18H2,(H,36,41)(H2,35,37,39,40)
InChIKeyPKEVUHGKMNWYGL-UHFFFAOYSA-N
XLogP6.67
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 71123908) is N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(NCc1ccc(-c2cnc3nc2NCCCNSc2cccc(c2)N3)cc1)C1(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is PKEVUHGKMNWYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6OS/c32-31(33,34)26-8-2-1-7-25(26)30(13-14-30)28(41)36-18-20-9-11-21(12-10-20)24-19-37-29-39-22-5-3-6-23(17-22)42-38-16-4-15-35-27(24)40-29/h1-3,5-12,17,19,38H,4,13-16,18H2,(H,36,41)(H2,35,37,39,40).
What are the key properties of N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 6.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(13-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]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71123908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).