N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide

C22H20F4N2O2 — CID 162499129

IUPACN-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(C(F)(F)F)c3)(C1)C2
InChIInChI=1S/C22H20F4N2O2/c1-13(18(29)27-17-7-5-16(23)6-8-17)20-10-21(11-20,12-20)28-19(30)14-3-2-4-15(9-14)22(24,25)26/h2-9,13H,10-12H2,1H3,(H,27,29)(H,28,30)/t13-,20?,21?/m1/s1
InChIKeyHDWHHOMHPPCTHN-ZJDGCUJOSA-N
MW420.41 g/mol
LogP4.77
Rot. Bonds5

About N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide

N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide (PubChem CID 162499129) has the molecular formula C22H20F4N2O2 and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide
PubChem CID162499129
Molecular FormulaC22H20F4N2O2
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC NameN-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(C(F)(F)F)c3)(C1)C2
InChIInChI=1S/C22H20F4N2O2/c1-13(18(29)27-17-7-5-16(23)6-8-17)20-10-21(11-20,12-20)28-19(30)14-3-2-4-15(9-14)22(24,25)26/h2-9,13H,10-12H2,1H3,(H,27,29)(H,28,30)/t13-,20?,21?/m1/s1
InChIKeyHDWHHOMHPPCTHN-ZJDGCUJOSA-N
XLogP4.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide
CID 146198362
3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198299
3,4-dichloro-N-[3-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198273
3-chloro-4-fluoro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198111
3-chloro-4-fluoro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198112
[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 146198191
3-chloro-2-fluoro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198119
6-chloro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
CID 146198181
(2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
CID 162499057
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838868
N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide
CID 146198224
(2S)-2-(3-amino-1-bicyclo[1.1.1]pentanyl)-N-(4-fluorophenyl)propanamide
CID 146198128

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide (CID 162499129) is N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide is C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(C(F)(F)F)c3)(C1)C2.
What is the InChIKey of N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HDWHHOMHPPCTHN-ZJDGCUJOSA-N. The full InChI is InChI=1S/C22H20F4N2O2/c1-13(18(29)27-17-7-5-16(23)6-8-17)20-10-21(11-20,12-20)28-19(30)14-3-2-4-15(9-14)22(24,25)26/h2-9,13H,10-12H2,1H3,(H,27,29)(H,28,30)/t13-,20?,21?/m1/s1.
What are the key properties of N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide?
N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide has a molecular weight of 420.41 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162499129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).