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

C24H20F3N5S2 — CID 86288252

IUPACN,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1cccc(CN(Cc2cccn2-c2nccs2)Cc2cccn2-c2nccs2)c1
InChIInChI=1S/C24H20F3N5S2/c25-24(26,27)19-5-1-4-18(14-19)15-30(16-20-6-2-10-31(20)22-28-8-12-33-22)17-21-7-3-11-32(21)23-29-9-13-34-23/h1-14H,15-17H2
InChIKeyOZZICHALIBNXSW-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.40
Rot. Bonds8

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

N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 86288252) has the molecular formula C24H20F3N5S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID86288252
Molecular FormulaC24H20F3N5S2
Molecular Weight499.59 g/mol
Exact Mass499.11
IUPAC NameN,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1cccc(CN(Cc2cccn2-c2nccs2)Cc2cccn2-c2nccs2)c1
InChIInChI=1S/C24H20F3N5S2/c25-24(26,27)19-5-1-4-18(14-19)15-30(16-20-6-2-10-31(20)22-28-8-12-33-22)17-21-7-3-11-32(21)23-29-9-13-34-23/h1-14H,15-17H2
InChIKeyOZZICHALIBNXSW-UHFFFAOYSA-N
XLogP6.40
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (CID 86288252) is N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is FC(F)(F)c1cccc(CN(Cc2cccn2-c2nccs2)Cc2cccn2-c2nccs2)c1.
What is the InChIKey of N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is OZZICHALIBNXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5S2/c25-24(26,27)19-5-1-4-18(14-19)15-30(16-20-6-2-10-31(20)22-28-8-12-33-22)17-21-7-3-11-32(21)23-29-9-13-34-23/h1-14H,15-17H2.
What are the key properties of N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 499.59 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 86288252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).