(2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide

C22H21F4N3O2 — CID 146198362

IUPAC(2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)Nc3cccc(C(F)(F)F)c3)(C1)C2
InChIInChI=1S/C22H21F4N3O2/c1-13(18(30)27-16-7-5-15(23)6-8-16)20-10-21(11-20,12-20)29-19(31)28-17-4-2-3-14(9-17)22(24,25)26/h2-9,13H,10-12H2,1H3,(H,27,30)(H2,28,29,31)/t13-,20?,21?/m1/s1
InChIKeySNJRUVGPWBWGHP-ZJDGCUJOSA-N
MW435.42 g/mol
LogP5.16
Rot. Bonds5

About (2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide

(2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide (PubChem CID 146198362) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide
PubChem CID146198362
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name(2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)Nc3cccc(C(F)(F)F)c3)(C1)C2
InChIInChI=1S/C22H21F4N3O2/c1-13(18(30)27-16-7-5-15(23)6-8-16)20-10-21(11-20,12-20)29-19(31)28-17-4-2-3-14(9-17)22(24,25)26/h2-9,13H,10-12H2,1H3,(H,27,30)(H2,28,29,31)/t13-,20?,21?/m1/s1
InChIKeySNJRUVGPWBWGHP-ZJDGCUJOSA-N
XLogP5.16
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide
CID 162499129
(2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
CID 162499057
3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198299
[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 146198191
(2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide
CID 166896952
3-chloro-2-fluoro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198119
1-N-(4-fluorophenyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982389
6-chloro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
CID 146198181
3,4-dichloro-N-[3-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198273
(2S)-2-(3-amino-1-bicyclo[1.1.1]pentanyl)-N-(4-fluorophenyl)propanamide
CID 146198128
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide (CID 146198362) is (2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide is C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)Nc3cccc(C(F)(F)F)c3)(C1)C2.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide?
The InChIKey is SNJRUVGPWBWGHP-ZJDGCUJOSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-13(18(30)27-16-7-5-15(23)6-8-16)20-10-21(11-20,12-20)29-19(31)28-17-4-2-3-14(9-17)22(24,25)26/h2-9,13H,10-12H2,1H3,(H,27,30)(H2,28,29,31)/t13-,20?,21?/m1/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide?
(2S)-N-(4-fluorophenyl)-2-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide has a molecular weight of 435.42 g/mol, XLogP of 5.16, 5 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-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-bicyclo[1.1.1]pentanyl]propanamide is sourced from PubChem (CID 146198362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).