(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

C41H54F8N8O8 — CID 171091653

IUPAC(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
SMILESCNC(=O)N1CC(N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)CC(C(C)(C)O)C1.CNC(=O)N1C[C@H](O)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C22H30F4N4O4.C19H24F4N4O4/c1-21(2,33)14-8-16(12-29(11-14)19(31)27-3)30(15-5-6-15)20(32)28-10-13-4-7-17(9-18(13)23)34-22(24,25)26;1-24-17(29)26-9-13(6-14(28)10-26)27(12-3-4-12)18(30)25-8-11-2-5-15(7-16(11)20)31-19(21,22)23/h4,7,9,14-16,33H,5-6,8,10-12H2,1-3H3,(H,27,31)(H,28,32);2,5,7,12-14,28H,3-4,6,8-10H2,1H3,(H,24,29)(H,25,30)/t;13-,14-/m.1/s1
InChIKeyUKWYAYLLJSMIRB-YOAVLPSOSA-N
MW938.91 g/mol
LogP5.37
Rot. Bonds11

About (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

(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 (PubChem CID 171091653) has the molecular formula C41H54F8N8O8 and a molecular weight of 938.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171091653
Molecular FormulaC41H54F8N8O8
Molecular Weight938.91 g/mol
Exact Mass938.39
IUPAC Name(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
SMILESCNC(=O)N1CC(N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)CC(C(C)(C)O)C1.CNC(=O)N1C[C@H](O)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C22H30F4N4O4.C19H24F4N4O4/c1-21(2,33)14-8-16(12-29(11-14)19(31)27-3)30(15-5-6-15)20(32)28-10-13-4-7-17(9-18(13)23)34-22(24,25)26;1-24-17(29)26-9-13(6-14(28)10-26)27(12-3-4-12)18(30)25-8-11-2-5-15(7-16(11)20)31-19(21,22)23/h4,7,9,14-16,33H,5-6,8,10-12H2,1-3H3,(H,27,31)(H,28,32);2,5,7,12-14,28H,3-4,6,8-10H2,1H3,(H,24,29)(H,25,30)/t;13-,14-/m.1/s1
InChIKeyUKWYAYLLJSMIRB-YOAVLPSOSA-N
XLogP5.37
TPSA188.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.91
LogP ≤ 55.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171091674
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate
CID 171091878
(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)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate
CID 171091453
[5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate
CID 171091890
(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
(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
1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea
CID 171091974
ethane;methyl (1Z)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carbohydrazonate
CID 171091707

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)N1CC(N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)CC(C(C)(C)O)C1.CNC(=O)N1C[C@H](O)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1.
What is the InChIKey of (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?
The InChIKey is UKWYAYLLJSMIRB-YOAVLPSOSA-N. The full InChI is InChI=1S/C22H30F4N4O4.C19H24F4N4O4/c1-21(2,33)14-8-16(12-29(11-14)19(31)27-3)30(15-5-6-15)20(32)28-10-13-4-7-17(9-18(13)23)34-22(24,25)26;1-24-17(29)26-9-13(6-14(28)10-26)27(12-3-4-12)18(30)25-8-11-2-5-15(7-16(11)20)31-19(21,22)23/h4,7,9,14-16,33H,5-6,8,10-12H2,1-3H3,(H,27,31)(H,28,32);2,5,7,12-14,28H,3-4,6,8-10H2,1H3,(H,24,29)(H,25,30)/t;13-,14-/m.1/s1.
What are the key properties of (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?
(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 has a molecular weight of 938.91 g/mol, XLogP of 5.37, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171091653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).