N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

C22H18F3N7S2 — CID 86287911

IUPACN,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1cccc(CN(Cc2cccn2-c2nncs2)Cc2cccn2-c2nncs2)c1
InChIInChI=1S/C22H18F3N7S2/c23-22(24,25)17-5-1-4-16(10-17)11-30(12-18-6-2-8-31(18)20-28-26-14-33-20)13-19-7-3-9-32(19)21-29-27-15-34-21/h1-10,14-15H,11-13H2
InChIKeyJIKITYOQEGWMGD-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.19
Rot. Bonds8

About N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 86287911) has the molecular formula C22H18F3N7S2 and a molecular weight of 501.56 g/mol. Its IUPAC name is N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID86287911
Molecular FormulaC22H18F3N7S2
Molecular Weight501.56 g/mol
Exact Mass501.10
IUPAC NameN,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1cccc(CN(Cc2cccn2-c2nncs2)Cc2cccn2-c2nncs2)c1
InChIInChI=1S/C22H18F3N7S2/c23-22(24,25)17-5-1-4-16(10-17)11-30(12-18-6-2-8-31(18)20-28-26-14-33-20)13-19-7-3-9-32(19)21-29-27-15-34-21/h1-10,14-15H,11-13H2
InChIKeyJIKITYOQEGWMGD-UHFFFAOYSA-N
XLogP5.19
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (CID 86287911) is N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is FC(F)(F)c1cccc(CN(Cc2cccn2-c2nncs2)Cc2cccn2-c2nncs2)c1.
What is the InChIKey of N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is JIKITYOQEGWMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7S2/c23-22(24,25)17-5-1-4-16(10-17)11-30(12-18-6-2-8-31(18)20-28-26-14-33-20)13-19-7-3-9-32(19)21-29-27-15-34-21/h1-10,14-15H,11-13H2.
What are the key properties of N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 501.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 86287911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).