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

C21H21ClFN3O2 — CID 162499057

IUPAC(2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)Nc3cccc(Cl)c3)(C1)C2
InChIInChI=1S/C21H21ClFN3O2/c1-13(18(27)24-16-7-5-15(23)6-8-16)20-10-21(11-20,12-20)26-19(28)25-17-4-2-3-14(22)9-17/h2-9,13H,10-12H2,1H3,(H,24,27)(H2,25,26,28)/t13-,20?,21?/m1/s1
InChIKeyUEYKTCLCRATELG-ZJDGCUJOSA-N
MW401.87 g/mol
LogP4.80
Rot. Bonds5

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

(2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 162499057) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is (2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
PubChem CID162499057
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name(2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)Nc3cccc(Cl)c3)(C1)C2
InChIInChI=1S/C21H21ClFN3O2/c1-13(18(27)24-16-7-5-15(23)6-8-16)20-10-21(11-20,12-20)26-19(28)25-17-4-2-3-14(22)9-17/h2-9,13H,10-12H2,1H3,(H,24,27)(H2,25,26,28)/t13-,20?,21?/m1/s1
InChIKeyUEYKTCLCRATELG-ZJDGCUJOSA-N
XLogP4.80
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide with MolForge

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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
6-chloro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
CID 146198181
[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 146198191
3-chloro-4-fluoro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198112
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-2-fluoro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198119
4-chloro-3-fluoro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198219
N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide
CID 162499129
(2S)-2-(3-amino-1-bicyclo[1.1.1]pentanyl)-N-(4-fluorophenyl)propanamide
CID 146198128
N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide
CID 146198224
1-(3-chlorophenyl)-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea
CID 98157418
1-(3-chlorophenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 27868351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide (CID 162499057) is (2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)Nc3cccc(Cl)c3)(C1)C2.
What is the InChIKey of (2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is UEYKTCLCRATELG-ZJDGCUJOSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-13(18(27)24-16-7-5-15(23)6-8-16)20-10-21(11-20,12-20)26-19(28)25-17-4-2-3-14(22)9-17/h2-9,13H,10-12H2,1H3,(H,24,27)(H2,25,26,28)/t13-,20?,21?/m1/s1.
What are the key properties of (2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
(2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 401.87 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(3-chlorophenyl)carbamoylamino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 162499057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).