(1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

C18H20F3N3S — CID 24861565

IUPAC(1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESCc1nc2c(s1)CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H20F3N3S/c1-9-23-17-7-24(8-18(17)25-9)10-2-3-11(16(22)4-10)12-5-14(20)15(21)6-13(12)19/h5-6,10-11,16H,2-4,7-8,22H2,1H3/t10-,11+,16-/m0/s1
InChIKeyYIUHSDAXKVJDPG-USBNGQNGSA-N
MW367.44 g/mol
LogP3.85
Rot. Bonds2

About (1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

(1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 24861565) has the molecular formula C18H20F3N3S and a molecular weight of 367.44 g/mol. Its IUPAC name is (1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID24861565
Molecular FormulaC18H20F3N3S
Molecular Weight367.44 g/mol
Exact Mass367.13
IUPAC Name(1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESCc1nc2c(s1)CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H20F3N3S/c1-9-23-17-7-24(8-18(17)25-9)10-2-3-11(16(22)4-10)12-5-14(20)15(21)6-13(12)19/h5-6,10-11,16H,2-4,7-8,22H2,1H3/t10-,11+,16-/m0/s1
InChIKeyYIUHSDAXKVJDPG-USBNGQNGSA-N
XLogP3.85
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of (1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 24861565) is (1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for (1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is Cc1nc2c(s1)CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2.
What is the InChIKey of (1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is YIUHSDAXKVJDPG-USBNGQNGSA-N. The full InChI is InChI=1S/C18H20F3N3S/c1-9-23-17-7-24(8-18(17)25-9)10-2-3-11(16(22)4-10)12-5-14(20)15(21)6-13(12)19/h5-6,10-11,16H,2-4,7-8,22H2,1H3/t10-,11+,16-/m0/s1.
What are the key properties of (1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 367.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 24861565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).