methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate

C19H25ClFN3O4 — CID 171091996

IUPACmethyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CC(CO)CC(N(C(=O)NCc2ccc(Cl)cc2F)C2CC2)C1
InChIInChI=1S/C19H25ClFN3O4/c1-28-19(27)23-9-12(11-25)6-16(10-23)24(15-4-5-15)18(26)22-8-13-2-3-14(20)7-17(13)21/h2-3,7,12,15-16,25H,4-6,8-11H2,1H3,(H,22,26)
InChIKeyAJBYFUPDOGVNIA-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.60
Rot. Bonds5

About methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate

methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 171091996) has the molecular formula C19H25ClFN3O4 and a molecular weight of 413.88 g/mol. Its IUPAC name is methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID171091996
Molecular FormulaC19H25ClFN3O4
Molecular Weight413.88 g/mol
Exact Mass413.15
IUPAC Namemethyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CC(CO)CC(N(C(=O)NCc2ccc(Cl)cc2F)C2CC2)C1
InChIInChI=1S/C19H25ClFN3O4/c1-28-19(27)23-9-12(11-25)6-16(10-23)24(15-4-5-15)18(26)22-8-13-2-3-14(20)7-17(13)21/h2-3,7,12,15-16,25H,4-6,8-11H2,1H3,(H,22,26)
InChIKeyAJBYFUPDOGVNIA-UHFFFAOYSA-N
XLogP2.60
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 176708198
methyl (3R,5S)-3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 176708327
ethane;methyl (1Z)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carbohydrazonate
CID 171091707
amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate
CID 171091769
(3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide
CID 176708366
3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171091674
1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea
CID 171091974
(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[(4-cyclopropyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091642
(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091745
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-[2-(dimethylamino)-2-oxoethyl]-N-methylpiperidine-1-carboxamide
CID 171091815
1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea
CID 171091514
(3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide
CID 171091808

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate (CID 171091996) is methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate is COC(=O)N1CC(CO)CC(N(C(=O)NCc2ccc(Cl)cc2F)C2CC2)C1.
What is the InChIKey of methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is AJBYFUPDOGVNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O4/c1-28-19(27)23-9-12(11-25)6-16(10-23)24(15-4-5-15)18(26)22-8-13-2-3-14(20)7-17(13)21/h2-3,7,12,15-16,25H,4-6,8-11H2,1H3,(H,22,26).
What are the key properties of methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate?
methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 413.88 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 171091996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).