(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine

C18H21F4N3S — CID 143903712

IUPAC(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine
SMILESCC(C)SN[C@H]1Cc2ccc(Cn3cc(CF)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C18H21F4N3S/c1-11(2)26-24-16-6-13-4-3-12(5-14(13)7-16)9-25-10-15(8-19)17(23-25)18(20,21)22/h3-5,10-11,16,24H,6-9H2,1-2H3/t16-/m0/s1
InChIKeyHGPCODSYJYXVQV-INIZCTEOSA-N
MW387.45 g/mol
LogP4.53
Rot. Bonds6

About (2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine

(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine (PubChem CID 143903712) has the molecular formula C18H21F4N3S and a molecular weight of 387.45 g/mol. Its IUPAC name is (2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine.

Molecular Properties

Compound Name(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine
PubChem CID143903712
Molecular FormulaC18H21F4N3S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Name(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine
SMILESCC(C)SN[C@H]1Cc2ccc(Cn3cc(CF)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C18H21F4N3S/c1-11(2)26-24-16-6-13-4-3-12(5-14(13)7-16)9-25-10-15(8-19)17(23-25)18(20,21)22/h3-5,10-11,16,24H,6-9H2,1-2H3/t16-/m0/s1
InChIKeyHGPCODSYJYXVQV-INIZCTEOSA-N
XLogP4.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine?
The IUPAC name of (2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine (CID 143903712) is (2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine.
What is the SMILES notation for (2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine?
The canonical SMILES for (2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine is CC(C)SN[C@H]1Cc2ccc(Cn3cc(CF)c(C(F)(F)F)n3)cc2C1.
What is the InChIKey of (2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine?
The InChIKey is HGPCODSYJYXVQV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21F4N3S/c1-11(2)26-24-16-6-13-4-3-12(5-14(13)7-16)9-25-10-15(8-19)17(23-25)18(20,21)22/h3-5,10-11,16,24H,6-9H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine?
(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine has a molecular weight of 387.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine is sourced from PubChem (CID 143903712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).