N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide

C21H21FN4O2 — CID 25358357

IUPACN-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1
InChIInChI=1S/C21H21FN4O2/c1-14-3-5-16(6-4-14)21(28)24-13-18(27)25-19(20-23-11-12-26(20)2)15-7-9-17(22)10-8-15/h3-12,19H,13H2,1-2H3,(H,24,28)(H,25,27)/t19-/m0/s1
InChIKeyCDLQIVDZGOUKAH-IBGZPJMESA-N
MW380.42 g/mol
LogP2.50
Rot. Bonds6

About N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide

N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide (PubChem CID 25358357) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
PubChem CID25358357
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1
InChIInChI=1S/C21H21FN4O2/c1-14-3-5-16(6-4-14)21(28)24-13-18(27)25-19(20-23-11-12-26(20)2)15-7-9-17(22)10-8-15/h3-12,19H,13H2,1-2H3,(H,24,28)(H,25,27)/t19-/m0/s1
InChIKeyCDLQIVDZGOUKAH-IBGZPJMESA-N
XLogP2.50
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25369027
N-[2-[[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 25404931
N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 25388894
2,4-difluoro-N-[2-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 24609771
N-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25358696
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 55521199
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-iodobenzamide
CID 46685190
4-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzene-1,4-dicarboxamide
CID 51272974
N-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 25358256
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methoxypropanamide
CID 110429258
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-methylphenyl)urea
CID 25358086
3-(4-fluorophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
CID 55925130

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide (CID 25358357) is N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1.
What is the InChIKey of N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is CDLQIVDZGOUKAH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-3-5-16(6-4-14)21(28)24-13-18(27)25-19(20-23-11-12-26(20)2)15-7-9-17(22)10-8-15/h3-12,19H,13H2,1-2H3,(H,24,28)(H,25,27)/t19-/m0/s1.
What are the key properties of N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?
N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 380.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 25358357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).