(2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide

C22H26F3N3O2 — CID 58715033

IUPAC(2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide
SMILESCCN(Cc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C22H26F3N3O2/c1-4-28(14-16-8-6-5-7-9-16)20(29)19(15(2)3)27-21(30)26-18-12-10-17(11-13-18)22(23,24)25/h5-13,15,19H,4,14H2,1-3H3,(H2,26,27,30)/t19-/m0/s1
InChIKeyYJWAXECKRQJJLE-IBGZPJMESA-N
MW421.46 g/mol
LogP4.90
Rot. Bonds7

About (2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide

(2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide (PubChem CID 58715033) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide
PubChem CID58715033
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name(2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide
SMILESCCN(Cc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C22H26F3N3O2/c1-4-28(14-16-8-6-5-7-9-16)20(29)19(15(2)3)27-21(30)26-18-12-10-17(11-13-18)22(23,24)25/h5-13,15,19H,4,14H2,1-3H3,(H2,26,27,30)/t19-/m0/s1
InChIKeyYJWAXECKRQJJLE-IBGZPJMESA-N
XLogP4.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55330741
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 64994242
3-[benzyl(propan-2-yl)amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109031832
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
N-[(1S,2S)-1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-2-phenylacetamide
CID 70268536
(3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid
CID 22871589
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 55344449

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
The IUPAC name of (2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide (CID 58715033) is (2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide.
What is the SMILES notation for (2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
The canonical SMILES for (2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide is CCN(Cc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of (2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
The InChIKey is YJWAXECKRQJJLE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-4-28(14-16-8-6-5-7-9-16)20(29)19(15(2)3)27-21(30)26-18-12-10-17(11-13-18)22(23,24)25/h5-13,15,19H,4,14H2,1-3H3,(H2,26,27,30)/t19-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
(2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide has a molecular weight of 421.46 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide is sourced from PubChem (CID 58715033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).