(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide

C42H53F8N9O7 — CID 171091447

IUPAC(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C[C@](C)(CC#N)C1.CNC(=O)N1C[C@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C[C@](C)(O)C1
InChIInChI=1S/C22H27F4N5O3.C20H26F4N4O4/c1-21(7-8-27)10-16(12-30(13-21)19(32)28-2)31(15-4-5-15)20(33)29-11-14-3-6-17(9-18(14)23)34-22(24,25)26;1-19(31)8-14(10-27(11-19)17(29)25-2)28(13-4-5-13)18(30)26-9-12-3-6-15(7-16(12)21)32-20(22,23)24/h3,6,9,15-16H,4-5,7,10-13H2,1-2H3,(H,28,32)(H,29,33);3,6-7,13-14,31H,4-5,8-11H2,1-2H3,(H,25,29)(H,26,30)/t16-,21+;14-,19+/m11/s1
InChIKeySDIJJTVXMGXWMQ-CLJCZSSESA-N
MW947.93 g/mol
LogP6.29
Rot. Bonds11

About (3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide

(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide (PubChem CID 171091447) has the molecular formula C42H53F8N9O7 and a molecular weight of 947.93 g/mol. Its IUPAC name is (3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide
PubChem CID171091447
Molecular FormulaC42H53F8N9O7
Molecular Weight947.93 g/mol
Exact Mass947.39
IUPAC Name(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C[C@](C)(CC#N)C1.CNC(=O)N1C[C@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C[C@](C)(O)C1
InChIInChI=1S/C22H27F4N5O3.C20H26F4N4O4/c1-21(7-8-27)10-16(12-30(13-21)19(32)28-2)31(15-4-5-15)20(33)29-11-14-3-6-17(9-18(14)23)34-22(24,25)26;1-19(31)8-14(10-27(11-19)17(29)25-2)28(13-4-5-13)18(30)26-9-12-3-6-15(7-16(12)21)32-20(22,23)24/h3,6,9,15-16H,4-5,7,10-13H2,1-2H3,(H,28,32)(H,29,33);3,6-7,13-14,31H,4-5,8-11H2,1-2H3,(H,25,29)(H,26,30)/t16-,21+;14-,19+/m11/s1
InChIKeySDIJJTVXMGXWMQ-CLJCZSSESA-N
XLogP6.29
TPSA191.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.93
LogP ≤ 56.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide with MolForge

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Related Compounds

(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
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-[2-(dimethylamino)-2-oxoethyl]-N-methylpiperidine-1-carboxamide
CID 171091815
(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091745
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate
CID 171091878
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-[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
[(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
(5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide
CID 174347304
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 165120152

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide?
The IUPAC name of (3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide (CID 171091447) is (3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for (3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide?
The canonical SMILES for (3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide is CNC(=O)N1C[C@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C[C@](C)(CC#N)C1.CNC(=O)N1C[C@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C[C@](C)(O)C1.
What is the InChIKey of (3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide?
The InChIKey is SDIJJTVXMGXWMQ-CLJCZSSESA-N. The full InChI is InChI=1S/C22H27F4N5O3.C20H26F4N4O4/c1-21(7-8-27)10-16(12-30(13-21)19(32)28-2)31(15-4-5-15)20(33)29-11-14-3-6-17(9-18(14)23)34-22(24,25)26;1-19(31)8-14(10-27(11-19)17(29)25-2)28(13-4-5-13)18(30)26-9-12-3-6-15(7-16(12)21)32-20(22,23)24/h3,6,9,15-16H,4-5,7,10-13H2,1-2H3,(H,28,32)(H,29,33);3,6-7,13-14,31H,4-5,8-11H2,1-2H3,(H,25,29)(H,26,30)/t16-,21+;14-,19+/m11/s1.
What are the key properties of (3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide?
(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide has a molecular weight of 947.93 g/mol, XLogP of 6.29, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 171091447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).