[5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate

C23H33F2N5O5 — CID 171091890

IUPAC[5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate
SMILESCNC(=O)N1CC(OC(=O)CN)CC(N(C(=O)NCc2ccc(OC(C)(C)F)cc2F)C2CC2)C1
InChIInChI=1S/C23H33F2N5O5/c1-23(2,25)35-17-7-4-14(19(24)9-17)11-28-22(33)30(15-5-6-15)16-8-18(34-20(31)10-26)13-29(12-16)21(32)27-3/h4,7,9,15-16,18H,5-6,8,10-13,26H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyYQIRIINCDCRVLB-UHFFFAOYSA-N
MW497.54 g/mol
LogP1.87
Rot. Bonds8

About [5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate

[5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate (PubChem CID 171091890) has the molecular formula C23H33F2N5O5 and a molecular weight of 497.54 g/mol. Its IUPAC name is [5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate.

Molecular Properties

Compound Name[5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate
PubChem CID171091890
Molecular FormulaC23H33F2N5O5
Molecular Weight497.54 g/mol
Exact Mass497.24
IUPAC Name[5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate
SMILESCNC(=O)N1CC(OC(=O)CN)CC(N(C(=O)NCc2ccc(OC(C)(C)F)cc2F)C2CC2)C1
InChIInChI=1S/C23H33F2N5O5/c1-23(2,25)35-17-7-4-14(19(24)9-17)11-28-22(33)30(15-5-6-15)16-8-18(34-20(31)10-26)13-29(12-16)21(32)27-3/h4,7,9,15-16,18H,5-6,8,10-13,26H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyYQIRIINCDCRVLB-UHFFFAOYSA-N
XLogP1.87
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate
CID 171091878
(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091745
3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171091674
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-hydroxy-N-methylpiperidine-1-carboxamide;3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxypropan-2-yl)-N-methylpiperidine-1-carboxamide
CID 171091653
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-[2-(dimethylamino)-2-oxoethyl]-N-methylpiperidine-1-carboxamide
CID 171091815
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate
CID 171091453
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-[[4-hydroxy-2-(methylamino)-3-oxocyclobuten-1-yl]amino]-N-methylpiperidine-1-carboxamide
CID 171091465
(3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091907
(7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide
CID 171091716
(4R)-4-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-2-azabicyclo[4.1.0]heptane-2-carboxamide
CID 170731732
(7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide
CID 171091721
(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 [5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate?
The IUPAC name of [5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate (CID 171091890) is [5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate.
What is the SMILES notation for [5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate?
The canonical SMILES for [5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate is CNC(=O)N1CC(OC(=O)CN)CC(N(C(=O)NCc2ccc(OC(C)(C)F)cc2F)C2CC2)C1.
What is the InChIKey of [5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate?
The InChIKey is YQIRIINCDCRVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N5O5/c1-23(2,25)35-17-7-4-14(19(24)9-17)11-28-22(33)30(15-5-6-15)16-8-18(34-20(31)10-26)13-29(12-16)21(32)27-3/h4,7,9,15-16,18H,5-6,8,10-13,26H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of [5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate?
[5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate has a molecular weight of 497.54 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate is sourced from PubChem (CID 171091890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).