(1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

C15H16F3N3S — CID 97335852

IUPAC(1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCc1nnc(CN[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)s1
InChIInChI=1S/C15H16F3N3S/c1-9-20-21-13(22-9)8-19-14(10-5-6-10)11-3-2-4-12(7-11)15(16,17)18/h2-4,7,10,14,19H,5-6,8H2,1H3/t14-/m1/s1
InChIKeyJIFPGVBIHVZCGS-CQSZACIVSA-N
MW327.38 g/mol
LogP4.11
Rot. Bonds5

About (1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

(1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 97335852) has the molecular formula C15H16F3N3S and a molecular weight of 327.38 g/mol. Its IUPAC name is (1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name(1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID97335852
Molecular FormulaC15H16F3N3S
Molecular Weight327.38 g/mol
Exact Mass327.10
IUPAC Name(1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCc1nnc(CN[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)s1
InChIInChI=1S/C15H16F3N3S/c1-9-20-21-13(22-9)8-19-14(10-5-6-10)11-3-2-4-12(7-11)15(16,17)18/h2-4,7,10,14,19H,5-6,8H2,1H3/t14-/m1/s1
InChIKeyJIFPGVBIHVZCGS-CQSZACIVSA-N
XLogP4.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of (1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (CID 97335852) is (1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for (1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for (1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is Cc1nnc(CN[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)s1.
What is the InChIKey of (1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is JIFPGVBIHVZCGS-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16F3N3S/c1-9-20-21-13(22-9)8-19-14(10-5-6-10)11-3-2-4-12(7-11)15(16,17)18/h2-4,7,10,14,19H,5-6,8H2,1H3/t14-/m1/s1.
What are the key properties of (1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
(1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 327.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-cyclopropyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 97335852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).