N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C22H26F2N2O2 — CID 24537925

IUPACN-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCCCCc1ccc(NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1
InChIInChI=1S/C22H26F2N2O2/c1-4-5-7-15-10-12-16(13-11-15)25-22(28)20(14(2)3)26-21(27)19-17(23)8-6-9-18(19)24/h6,8-14,20H,4-5,7H2,1-3H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyDNZISFTXTCPPDZ-FQEVSTJZSA-N
MW388.46 g/mol
LogP4.70
Rot. Bonds8

About N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 24537925) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID24537925
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC NameN-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCCCCc1ccc(NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1
InChIInChI=1S/C22H26F2N2O2/c1-4-5-7-15-10-12-16(13-11-15)25-22(28)20(14(2)3)26-21(27)19-17(23)8-6-9-18(19)24/h6,8-14,20H,4-5,7H2,1-3H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyDNZISFTXTCPPDZ-FQEVSTJZSA-N
XLogP4.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
N-[1-[4-(dimethylamino)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 78776471
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 34978740
2,6-difluoro-N-[3-methyl-1-(3-methylanilino)-1-oxobutan-2-yl]benzamide
CID 43006925
2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 97012243
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455
N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide;hydrochloride
CID 119508620
2,6-difluoro-N-[(2S)-3-methyl-1-[4-[(2-morpholin-4-ylacetyl)amino]anilino]-1-oxobutan-2-yl]benzamide
CID 30779690
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195
5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 119234490

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 24537925) is N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CCCCc1ccc(NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is DNZISFTXTCPPDZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c1-4-5-7-15-10-12-16(13-11-15)25-22(28)20(14(2)3)26-21(27)19-17(23)8-6-9-18(19)24/h6,8-14,20H,4-5,7H2,1-3H3,(H,25,28)(H,26,27)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 388.46 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 24537925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).