(2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide

C23H31FN4O3 — CID 9348472

IUPAC(2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
SMILESC[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C23H31FN4O3/c1-14(28(2)13-20(29)25-19-5-3-4-18(24)9-19)21(30)26-22(31)27-23-10-15-6-16(11-23)8-17(7-15)12-23/h3-5,9,14-17H,6-8,10-13H2,1-2H3,(H,25,29)(H2,26,27,30,31)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyKXVHPXXYDQUEMY-KWJFTMPMSA-N
MW430.52 g/mol
LogP2.88
Rot. Bonds6

About (2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide

(2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide (PubChem CID 9348472) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is (2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
PubChem CID9348472
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name(2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
SMILESC[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C23H31FN4O3/c1-14(28(2)13-20(29)25-19-5-3-4-18(24)9-19)21(30)26-22(31)27-23-10-15-6-16(11-23)8-17(7-15)12-23/h3-5,9,14-17H,6-8,10-13H2,1-2H3,(H,25,29)(H2,26,27,30,31)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyKXVHPXXYDQUEMY-KWJFTMPMSA-N
XLogP2.88
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide
CID 9347479
(2R)-N-cyclopropyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 8676303
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 2658720
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-methylphenyl)propanamide
CID 9262561
(2R)-N-(1-adamantylcarbamoyl)-2-[benzyl(methyl)amino]propanamide
CID 9346080
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 11934112
(2S)-N-(1-adamantylcarbamoyl)-2-[furan-2-ylmethyl(methyl)amino]propanamide
CID 9348849
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
CID 9041710
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 9198346
(2R)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8676463
N-(3-fluorophenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]acetamide
CID 8846327
(2R)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8847225

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of (2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide (CID 9348472) is (2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for (2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for (2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide is C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N(C)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of (2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide?
The InChIKey is KXVHPXXYDQUEMY-KWJFTMPMSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-14(28(2)13-20(29)25-19-5-3-4-18(24)9-19)21(30)26-22(31)27-23-10-15-6-16(11-23)8-17(7-15)12-23/h3-5,9,14-17H,6-8,10-13H2,1-2H3,(H,25,29)(H2,26,27,30,31)/t14-,15?,16?,17?,23?/m1/s1.
What are the key properties of (2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide?
(2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide has a molecular weight of 430.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 9348472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).