methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate

C18H21F2N3O4 — CID 47040589

IUPACmethyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)NC2CCN(C(=O)C3CC3)CC2)c(F)cc1F
InChIInChI=1S/C18H21F2N3O4/c1-27-17(25)12-8-15(14(20)9-13(12)19)22-18(26)21-11-4-6-23(7-5-11)16(24)10-2-3-10/h8-11H,2-7H2,1H3,(H2,21,22,26)
InChIKeyULKLETUIBMYMQK-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.27
Rot. Bonds4

About methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate

methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate (PubChem CID 47040589) has the molecular formula C18H21F2N3O4 and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate
PubChem CID47040589
Molecular FormulaC18H21F2N3O4
Molecular Weight381.38 g/mol
Exact Mass381.15
IUPAC Namemethyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)NC2CCN(C(=O)C3CC3)CC2)c(F)cc1F
InChIInChI=1S/C18H21F2N3O4/c1-27-17(25)12-8-15(14(20)9-13(12)19)22-18(26)21-11-4-6-23(7-5-11)16(24)10-2-3-10/h8-11H,2-7H2,1H3,(H2,21,22,26)
InChIKeyULKLETUIBMYMQK-UHFFFAOYSA-N
XLogP2.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176580481
methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
CID 63006548
methyl 2,4-difluoro-5-[(1-propanoylpiperidine-3-carbonyl)amino]benzoate
CID 87008429
1-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-3-(2-fluorophenyl)urea
CID 95051771
N-[3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-4-methylphenyl]propanamide
CID 47041686
methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate
CID 167021138
methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
CID 79461119
methyl (2R)-4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl]morpholine-2-carboxylate
CID 99804116
methyl 4-[(3-fluoro-4-methylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 86842324
methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate
CID 97060693
methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
CID 107568719

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate (CID 47040589) is methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)NC2CCN(C(=O)C3CC3)CC2)c(F)cc1F.
What is the InChIKey of methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate?
The InChIKey is ULKLETUIBMYMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4/c1-27-17(25)12-8-15(14(20)9-13(12)19)22-18(26)21-11-4-6-23(7-5-11)16(24)10-2-3-10/h8-11H,2-7H2,1H3,(H2,21,22,26).
What are the key properties of methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate?
methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate has a molecular weight of 381.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate is sourced from PubChem (CID 47040589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).