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

C21H23F2N7S2 — CID 86288052

IUPAC1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine
SMILESFC1(F)CCC(CN(Cc2cccn2-c2nncs2)Cc2cccn2-c2nncs2)CC1
InChIInChI=1S/C21H23F2N7S2/c22-21(23)7-5-16(6-8-21)11-28(12-17-3-1-9-29(17)19-26-24-14-31-19)13-18-4-2-10-30(18)20-27-25-15-32-20/h1-4,9-10,14-16H,5-8,11-13H2
InChIKeyNIKNDPMFPLROOM-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.80
Rot. Bonds8

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

1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine (PubChem CID 86288052) has the molecular formula C21H23F2N7S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine
PubChem CID86288052
Molecular FormulaC21H23F2N7S2
Molecular Weight475.59 g/mol
Exact Mass475.14
IUPAC Name1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine
SMILESFC1(F)CCC(CN(Cc2cccn2-c2nncs2)Cc2cccn2-c2nncs2)CC1
InChIInChI=1S/C21H23F2N7S2/c22-21(23)7-5-16(6-8-21)11-28(12-17-3-1-9-29(17)19-26-24-14-31-19)13-18-4-2-10-30(18)20-27-25-15-32-20/h1-4,9-10,14-16H,5-8,11-13H2
InChIKeyNIKNDPMFPLROOM-UHFFFAOYSA-N
XLogP4.80
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine (CID 86288052) is 1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine is FC1(F)CCC(CN(Cc2cccn2-c2nncs2)Cc2cccn2-c2nncs2)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
The InChIKey is NIKNDPMFPLROOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7S2/c22-21(23)7-5-16(6-8-21)11-28(12-17-3-1-9-29(17)19-26-24-14-31-19)13-18-4-2-10-30(18)20-27-25-15-32-20/h1-4,9-10,14-16H,5-8,11-13H2.
What are the key properties of 1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine has a molecular weight of 475.59 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine is sourced from PubChem (CID 86288052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).