N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

C27H29FN4O4 — CID 40901562

IUPACN'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H29FN4O4/c1-36-18-17-32(25(34)15-14-24(33)31-23-9-5-6-16-29-23)26(21-10-12-22(28)13-11-21)27(35)30-19-20-7-3-2-4-8-20/h2-13,16,26H,14-15,17-19H2,1H3,(H,30,35)(H,29,31,33)/t26-/m0/s1
InChIKeyYJSIAXDPESEKNX-SANMLTNESA-N
MW492.55 g/mol
LogP3.47
Rot. Bonds12

About N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 40901562) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
PubChem CID40901562
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC NameN'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H29FN4O4/c1-36-18-17-32(25(34)15-14-24(33)31-23-9-5-6-16-29-23)26(21-10-12-22(28)13-11-21)27(35)30-19-20-7-3-2-4-8-20/h2-13,16,26H,14-15,17-19H2,1H3,(H,30,35)(H,29,31,33)/t26-/m0/s1
InChIKeyYJSIAXDPESEKNX-SANMLTNESA-N
XLogP3.47
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[(1S)-1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901759
N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901811
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 655501
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylpentanediamide
CID 3197370
N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901718
N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901737
N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901792
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-pyridin-2-ylbutanediamide
CID 3204846
N'-benzyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197364
N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204985
N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 40901613
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204830

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (CID 40901562) is N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is YJSIAXDPESEKNX-SANMLTNESA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-36-18-17-32(25(34)15-14-24(33)31-23-9-5-6-16-29-23)26(21-10-12-22(28)13-11-21)27(35)30-19-20-7-3-2-4-8-20/h2-13,16,26H,14-15,17-19H2,1H3,(H,30,35)(H,29,31,33)/t26-/m0/s1.
What are the key properties of N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 492.55 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 40901562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).