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

C22H23F2N5O — CID 177380457

IUPACtrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(N4CCOCC4)cc3)nn2)cc1F
InChIInChI=1S/C22H23F2N5O/c23-20-6-1-15(11-21(20)24)19-12-22(19)25-13-16-14-29(27-26-16)18-4-2-17(3-5-18)28-7-9-30-10-8-28/h1-6,11,14,19,22,25H,7-10,12-13H2/t19-,22+/m0/s1
InChIKeyYXLHSQSFNFQMJI-SIKLNZKXSA-N
MW411.46 g/mol
LogP3.03
Rot. Bonds6

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

trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine (PubChem CID 177380457) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
PubChem CID177380457
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(N4CCOCC4)cc3)nn2)cc1F
InChIInChI=1S/C22H23F2N5O/c23-20-6-1-15(11-21(20)24)19-12-22(19)25-13-16-14-29(27-26-16)18-4-2-17(3-5-18)28-7-9-30-10-8-28/h1-6,11,14,19,22,25H,7-10,12-13H2/t19-,22+/m0/s1
InChIKeyYXLHSQSFNFQMJI-SIKLNZKXSA-N
XLogP3.03
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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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-(3-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 177380446
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-(2-phenylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 177380445
[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methanol
CID 10236452
N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide
CID 87868299
2-(3,4-difluorophenyl)-N-methylcyclopropan-1-amine
CID 22736783
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509901
[1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate
CID 10286893
N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205641
N-[2-(3,4-difluorophenyl)cyclopropyl]methanethioamide
CID 123679998
[1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine
CID 82199614

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine (CID 177380457) is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine is Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(N4CCOCC4)cc3)nn2)cc1F.
What is the InChIKey of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
The InChIKey is YXLHSQSFNFQMJI-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H23F2N5O/c23-20-6-1-15(11-21(20)24)19-12-22(19)25-13-16-14-29(27-26-16)18-4-2-17(3-5-18)28-7-9-30-10-8-28/h1-6,11,14,19,22,25H,7-10,12-13H2/t19-,22+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine?
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine has a molecular weight of 411.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-morpholin-4-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 177380457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).