benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate

C28H32FN5O3 — CID 90742958

IUPACbenzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(NC(=O)Nc2cccc(CN3C[C@@H](C)N(C(=O)OCc4ccccc4)[C@@H](C)C3)c2F)cn1
InChIInChI=1S/C28H32FN5O3/c1-19-12-13-24(14-30-19)31-27(35)32-25-11-7-10-23(26(25)29)17-33-15-20(2)34(21(3)16-33)28(36)37-18-22-8-5-4-6-9-22/h4-14,20-21H,15-18H2,1-3H3,(H2,31,32,35)/t20-,21+
InChIKeyVVPVDKBCLWWLTL-OYRHEFFESA-N
MW505.59 g/mol
LogP5.40
Rot. Bonds6

About benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate

benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 90742958) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID90742958
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Namebenzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(NC(=O)Nc2cccc(CN3C[C@@H](C)N(C(=O)OCc4ccccc4)[C@@H](C)C3)c2F)cn1
InChIInChI=1S/C28H32FN5O3/c1-19-12-13-24(14-30-19)31-27(35)32-25-11-7-10-23(26(25)29)17-33-15-20(2)34(21(3)16-33)28(36)37-18-22-8-5-4-6-9-22/h4-14,20-21H,15-18H2,1-3H3,(H2,31,32,35)/t20-,21+
InChIKeyVVPVDKBCLWWLTL-OYRHEFFESA-N
XLogP5.40
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 161395646
ethyl (3S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 23725523
1-[3-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23642063
(2S)-2-ethoxycarbonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68548929
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 142687523
(3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide
CID 66677136
1-[2-fluoro-3-[[(3R)-3-methyl-4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68543335
methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate
CID 167708858
ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate
CID 23641800
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
1-[2-fluoro-3-[[(3R)-3-(methoxymethyl)-4-methylsulfonylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68548611
1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68550856

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate (CID 90742958) is benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate is Cc1ccc(NC(=O)Nc2cccc(CN3C[C@@H](C)N(C(=O)OCc4ccccc4)[C@@H](C)C3)c2F)cn1.
What is the InChIKey of benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is VVPVDKBCLWWLTL-OYRHEFFESA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-19-12-13-24(14-30-19)31-27(35)32-25-11-7-10-23(26(25)29)17-33-15-20(2)34(21(3)16-33)28(36)37-18-22-8-5-4-6-9-22/h4-14,20-21H,15-18H2,1-3H3,(H2,31,32,35)/t20-,21+.
What are the key properties of benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 90742958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).