(2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide

C16H22F3N3O2 — CID 94806328

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)NC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F3N3O2/c1-4-10(2)21-14(23)11(3)22-15(24)20-9-12-5-7-13(8-6-12)16(17,18)19/h5-8,10-11H,4,9H2,1-3H3,(H,21,23)(H2,20,22,24)/t10-,11-/m1/s1
InChIKeyIJSPJUCUZXXALG-GHMZBOCLSA-N
MW345.37 g/mol
LogP2.81
Rot. Bonds6

About (2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide (PubChem CID 94806328) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
PubChem CID94806328
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)NC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F3N3O2/c1-4-10(2)21-14(23)11(3)22-15(24)20-9-12-5-7-13(8-6-12)16(17,18)19/h5-8,10-11H,4,9H2,1-3H3,(H,21,23)(H2,20,22,24)/t10-,11-/m1/s1
InChIKeyIJSPJUCUZXXALG-GHMZBOCLSA-N
XLogP2.81
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134001787
N-butan-2-yl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methylcarbamoylamino]propanamide
CID 51127537
(2R)-N-[(2R)-butan-2-yl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methylcarbamoylamino]propanamide
CID 52527330
(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide
CID 95164698
1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111337894
1-benzyl-3-butan-2-ylurea
CID 10512480
(2R)-N-ethyl-2-[(4-fluorophenyl)methylcarbamoylamino]propanamide
CID 38214366
1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111454154
1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3667887
N-butan-2-yl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111267103
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880982

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide (CID 94806328) is (2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide?
The InChIKey is IJSPJUCUZXXALG-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-4-10(2)21-14(23)11(3)22-15(24)20-9-12-5-7-13(8-6-12)16(17,18)19/h5-8,10-11H,4,9H2,1-3H3,(H,21,23)(H2,20,22,24)/t10-,11-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide has a molecular weight of 345.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide is sourced from PubChem (CID 94806328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).