(3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide

C21H28FN5O2 — CID 171091907

IUPAC(3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
SMILESCCc1ccc(CNC(=O)N(C2CC2)[C@@H]2C[C@H](C#N)CN(C(=O)NC)C2)c(F)c1
InChIInChI=1S/C21H28FN5O2/c1-3-14-4-5-16(19(22)9-14)11-25-21(29)27(17-6-7-17)18-8-15(10-23)12-26(13-18)20(28)24-2/h4-5,9,15,17-18H,3,6-8,11-13H2,1-2H3,(H,24,28)(H,25,29)/t15-,18-/m1/s1
InChIKeyPFBVWQUAWGHUGQ-CRAIPNDOSA-N
MW401.49 g/mol
LogP2.62
Rot. Bonds5

About (3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide

(3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide (PubChem CID 171091907) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is (3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
PubChem CID171091907
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name(3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
SMILESCCc1ccc(CNC(=O)N(C2CC2)[C@@H]2C[C@H](C#N)CN(C(=O)NC)C2)c(F)c1
InChIInChI=1S/C21H28FN5O2/c1-3-14-4-5-16(19(22)9-14)11-25-21(29)27(17-6-7-17)18-8-15(10-23)12-26(13-18)20(28)24-2/h4-5,9,15,17-18H,3,6-8,11-13H2,1-2H3,(H,24,28)(H,25,29)/t15-,18-/m1/s1
InChIKeyPFBVWQUAWGHUGQ-CRAIPNDOSA-N
XLogP2.62
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[(4-cyclopropyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091642
(5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide
CID 165119853
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
[5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate
CID 171091890
[(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
(3R)-3-[carbamoyl(cyclopropyl)amino]-N-[(4-ethyl-2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 170731630
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide?
The IUPAC name of (3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide (CID 171091907) is (3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide is CCc1ccc(CNC(=O)N(C2CC2)[C@@H]2C[C@H](C#N)CN(C(=O)NC)C2)c(F)c1.
What is the InChIKey of (3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide?
The InChIKey is PFBVWQUAWGHUGQ-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-3-14-4-5-16(19(22)9-14)11-25-21(29)27(17-6-7-17)18-8-15(10-23)12-26(13-18)20(28)24-2/h4-5,9,15,17-18H,3,6-8,11-13H2,1-2H3,(H,24,28)(H,25,29)/t15-,18-/m1/s1.
What are the key properties of (3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide?
(3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 171091907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).