N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

C21H24F3N3O2 — CID 55330741

IUPACN,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N3O2/c1-14(2)18(26-20(29)25-17-7-5-4-6-8-17)19(28)27(3)13-15-9-11-16(12-10-15)21(22,23)24/h4-12,14,18H,13H2,1-3H3,(H2,25,26,29)
InChIKeyIIBDQHXDRVUMJQ-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.51
Rot. Bonds6

About N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 55330741) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound NameN,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID55330741
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC NameN,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N3O2/c1-14(2)18(26-20(29)25-17-7-5-4-6-8-17)19(28)27(3)13-15-9-11-16(12-10-15)21(22,23)24/h4-12,14,18H,13H2,1-3H3,(H2,25,26,29)
InChIKeyIIBDQHXDRVUMJQ-UHFFFAOYSA-N
XLogP4.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 58715033
N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
CID 55586552
N-[3-methyl-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-oxobutan-2-yl]furan-2-carboxamide
CID 4878873
(2R)-N-[2-(tert-butylamino)-2-oxoethyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
CID 95590588
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
N-(2-anilino-2-oxoethyl)-2-(benzylcarbamoylamino)-N,3-dimethylbutanamide
CID 55639339
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
N-[4-(propan-2-ylcarbamoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 38197953
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887195

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 55330741) is N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is CC(C)C(NC(=O)Nc1ccccc1)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is IIBDQHXDRVUMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-14(2)18(26-20(29)25-17-7-5-4-6-8-17)19(28)27(3)13-15-9-11-16(12-10-15)21(22,23)24/h4-12,14,18H,13H2,1-3H3,(H2,25,26,29).
What are the key properties of N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 407.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 55330741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).