(5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide

C20H25F2N5O2 — CID 165119853

IUPAC(5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CC(N(C(=O)NCc2cc(C)c(C#N)cc2F)C2CC2)C[C@H](F)C1
InChIInChI=1S/C20H25F2N5O2/c1-12-5-14(18(22)6-13(12)8-23)9-25-20(29)27(16-3-4-16)17-7-15(21)10-26(11-17)19(28)24-2/h5-6,15-17H,3-4,7,9-11H2,1-2H3,(H,24,28)(H,25,29)/t15-,17?/m0/s1
InChIKeyIAAFPYYJLRFWBS-MYJWUSKBSA-N
MW405.45 g/mol
LogP2.43
Rot. Bonds4

About (5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide

(5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide (PubChem CID 165119853) has the molecular formula C20H25F2N5O2 and a molecular weight of 405.45 g/mol. Its IUPAC name is (5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide
PubChem CID165119853
Molecular FormulaC20H25F2N5O2
Molecular Weight405.45 g/mol
Exact Mass405.20
IUPAC Name(5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CC(N(C(=O)NCc2cc(C)c(C#N)cc2F)C2CC2)C[C@H](F)C1
InChIInChI=1S/C20H25F2N5O2/c1-12-5-14(18(22)6-13(12)8-23)9-25-20(29)27(16-3-4-16)17-7-15(21)10-26(11-17)19(28)24-2/h5-6,15-17H,3-4,7,9-11H2,1-2H3,(H,24,28)(H,25,29)/t15-,17?/m0/s1
InChIKeyIAAFPYYJLRFWBS-MYJWUSKBSA-N
XLogP2.43
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091907
(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[(4-cyclopropyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091642
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
(3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide
CID 171091808
(5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide
CID 174347304
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate
CID 171091453
3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171091674
(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
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-[2-(dimethylamino)-2-oxoethyl]-N-methylpiperidine-1-carboxamide
CID 171091815
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134
[5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate
CID 171091890

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide?
The IUPAC name of (5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide (CID 165119853) is (5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide is CNC(=O)N1CC(N(C(=O)NCc2cc(C)c(C#N)cc2F)C2CC2)C[C@H](F)C1.
What is the InChIKey of (5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide?
The InChIKey is IAAFPYYJLRFWBS-MYJWUSKBSA-N. The full InChI is InChI=1S/C20H25F2N5O2/c1-12-5-14(18(22)6-13(12)8-23)9-25-20(29)27(16-3-4-16)17-7-15(21)10-26(11-17)19(28)24-2/h5-6,15-17H,3-4,7,9-11H2,1-2H3,(H,24,28)(H,25,29)/t15-,17?/m0/s1.
What are the key properties of (5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide?
(5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 165119853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).