trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine

C24H20F2N4 — CID 177380446

IUPACtrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cccc(-c4ccccc4)c3)nn2)cc1F
InChIInChI=1S/C24H20F2N4/c25-22-10-9-18(12-23(22)26)21-13-24(21)27-14-19-15-30(29-28-19)20-8-4-7-17(11-20)16-5-2-1-3-6-16/h1-12,15,21,24,27H,13-14H2/t21-,24+/m0/s1
InChIKeyBFKNQXCRMXAXJF-XUZZJYLKSA-N
MW402.45 g/mol
LogP4.86
Rot. Bonds6

About trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine

trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine (PubChem CID 177380446) has the molecular formula C24H20F2N4 and a molecular weight of 402.45 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
PubChem CID177380446
Molecular FormulaC24H20F2N4
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cccc(-c4ccccc4)c3)nn2)cc1F
InChIInChI=1S/C24H20F2N4/c25-22-10-9-18(12-23(22)26)21-13-24(21)27-14-19-15-30(29-28-19)20-8-4-7-17(11-20)16-5-2-1-3-6-16/h1-12,15,21,24,27H,13-14H2/t21-,24+/m0/s1
InChIKeyBFKNQXCRMXAXJF-XUZZJYLKSA-N
XLogP4.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
CID 164612822
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 177380445
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine
CID 177380467
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 177380457
N-[(1-methyltriazol-4-yl)methyl]-2-phenylcyclopropan-1-amine
CID 55113752
trans-(1R,2S)-2-phenyl-N-[(1-quinolin-5-yltriazol-4-yl)methyl]cyclopropan-1-amine
CID 175039189
trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164622010
2-(3,4-difluorophenyl)-N-methylcyclopropan-1-amine
CID 22736783
N-[[1-(3-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205643
N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine
CID 154863068
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509901
benzyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 123672506

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine (CID 177380446) is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine is Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cccc(-c4ccccc4)c3)nn2)cc1F.
What is the InChIKey of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The InChIKey is BFKNQXCRMXAXJF-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H20F2N4/c25-22-10-9-18(12-23(22)26)21-13-24(21)27-14-19-15-30(29-28-19)20-8-4-7-17(11-20)16-5-2-1-3-6-16/h1-12,15,21,24,27H,13-14H2/t21-,24+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine has a molecular weight of 402.45 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 177380446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).