N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

C31H25F3N6O2S — CID 69087659

IUPACN-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESNC1(c2ccc(-c3c(-c4ccc(NS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C31H25F3N6O2S/c32-31(33,34)43(41,42)39-22-14-10-19(11-15-22)26-27(20-8-12-21(13-9-20)30(35)16-4-17-30)40-25-7-3-18-36-28(25)37-24-6-2-1-5-23(24)29(40)38-26/h1-3,5-15,18,39H,4,16-17,35H2,(H,36,37)
InChIKeyWMLDRYMCAGRFRA-UHFFFAOYSA-N
MW602.64 g/mol
LogP6.92
Rot. Bonds5

About N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 69087659) has the molecular formula C31H25F3N6O2S and a molecular weight of 602.64 g/mol. Its IUPAC name is N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID69087659
Molecular FormulaC31H25F3N6O2S
Molecular Weight602.64 g/mol
Exact Mass602.17
IUPAC NameN-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESNC1(c2ccc(-c3c(-c4ccc(NS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C31H25F3N6O2S/c32-31(33,34)43(41,42)39-22-14-10-19(11-15-22)26-27(20-8-12-21(13-9-20)30(35)16-4-17-30)40-25-7-3-18-36-28(25)37-24-6-2-1-5-23(24)29(40)38-26/h1-3,5-15,18,39H,4,16-17,35H2,(H,36,37)
InChIKeyWMLDRYMCAGRFRA-UHFFFAOYSA-N
XLogP6.92
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 69087659) is N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is NC1(c2ccc(-c3c(-c4ccc(NS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is WMLDRYMCAGRFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6O2S/c32-31(33,34)43(41,42)39-22-14-10-19(11-15-22)26-27(20-8-12-21(13-9-20)30(35)16-4-17-30)40-25-7-3-18-36-28(25)37-24-6-2-1-5-23(24)29(40)38-26/h1-3,5-15,18,39H,4,16-17,35H2,(H,36,37).
What are the key properties of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 602.64 g/mol, XLogP of 6.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 69087659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).