(2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide

C19H26F3N3O2S — CID 173146830

IUPAC(2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide
SMILESNC(=O)[C@H](CNc1ccc(SC(F)(F)F)cc1)NC(=O)CCC1CCCCC1
InChIInChI=1S/C19H26F3N3O2S/c20-19(21,22)28-15-9-7-14(8-10-15)24-12-16(18(23)27)25-17(26)11-6-13-4-2-1-3-5-13/h7-10,13,16,24H,1-6,11-12H2,(H2,23,27)(H,25,26)/t16-/m0/s1
InChIKeyURMXQURAYGFWHX-INIZCTEOSA-N
MW417.50 g/mol
LogP4.04
Rot. Bonds9

About (2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide

(2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide (PubChem CID 173146830) has the molecular formula C19H26F3N3O2S and a molecular weight of 417.50 g/mol. Its IUPAC name is (2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide
PubChem CID173146830
Molecular FormulaC19H26F3N3O2S
Molecular Weight417.50 g/mol
Exact Mass417.17
IUPAC Name(2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide
SMILESNC(=O)[C@H](CNc1ccc(SC(F)(F)F)cc1)NC(=O)CCC1CCCCC1
InChIInChI=1S/C19H26F3N3O2S/c20-19(21,22)28-15-9-7-14(8-10-15)24-12-16(18(23)27)25-17(26)11-6-13-4-2-1-3-5-13/h7-10,13,16,24H,1-6,11-12H2,(H2,23,27)(H,25,26)/t16-/m0/s1
InChIKeyURMXQURAYGFWHX-INIZCTEOSA-N
XLogP4.04
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide?
The IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide (CID 173146830) is (2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide.
What is the SMILES notation for (2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide?
The canonical SMILES for (2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide is NC(=O)[C@H](CNc1ccc(SC(F)(F)F)cc1)NC(=O)CCC1CCCCC1.
What is the InChIKey of (2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide?
The InChIKey is URMXQURAYGFWHX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26F3N3O2S/c20-19(21,22)28-15-9-7-14(8-10-15)24-12-16(18(23)27)25-17(26)11-6-13-4-2-1-3-5-13/h7-10,13,16,24H,1-6,11-12H2,(H2,23,27)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide?
(2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide has a molecular weight of 417.50 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyclohexylpropanoylamino)-3-[4-(trifluoromethylsulfanyl)anilino]propanamide is sourced from PubChem (CID 173146830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).