(2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide

C21H21F4N3O2 — CID 166896952

IUPAC(2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide
SMILESC=C(CC[C@H](C)C(=O)Nc1ccc(F)cc1)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F4N3O2/c1-13(19(29)27-17-10-8-16(22)9-11-17)6-7-14(2)26-20(30)28-18-5-3-4-15(12-18)21(23,24)25/h3-5,8-13H,2,6-7H2,1H3,(H,27,29)(H2,26,28,30)/t13-/m0/s1
InChIKeyHGCDYPXLTSKWIR-ZDUSSCGKSA-N
MW423.41 g/mol
LogP5.53
Rot. Bonds7

About (2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide

(2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide (PubChem CID 166896952) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide
PubChem CID166896952
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC Name(2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide
SMILESC=C(CC[C@H](C)C(=O)Nc1ccc(F)cc1)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F4N3O2/c1-13(19(29)27-17-10-8-16(22)9-11-17)6-7-14(2)26-20(30)28-18-5-3-4-15(12-18)21(23,24)25/h3-5,8-13H,2,6-7H2,1H3,(H,27,29)(H2,26,28,30)/t13-/m0/s1
InChIKeyHGCDYPXLTSKWIR-ZDUSSCGKSA-N
XLogP5.53
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)sulfanyl-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 144981955
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
(2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide
CID 146198362
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613311
(2S)-2-(4-fluorophenoxy)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 28578484
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 19712375
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838868
1-N-(4-fluorophenyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982389
(2R)-4-methyl-2-[[(2R)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 27209117

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide (CID 166896952) is (2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide is C=C(CC[C@H](C)C(=O)Nc1ccc(F)cc1)NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide?
The InChIKey is HGCDYPXLTSKWIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F4N3O2/c1-13(19(29)27-17-10-8-16(22)9-11-17)6-7-14(2)26-20(30)28-18-5-3-4-15(12-18)21(23,24)25/h3-5,8-13H,2,6-7H2,1H3,(H,27,29)(H2,26,28,30)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide?
(2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide has a molecular weight of 423.41 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide is sourced from PubChem (CID 166896952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).