(2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide

C22H23F2N3O2 — CID 42642230

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCOc1c(F)cc(F)cc1-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCCN2)cc1
InChIInChI=1S/C22H23F2N3O2/c1-29-21-18(11-16(23)12-19(21)24)15-7-5-14(6-8-15)10-17(13-25)27-22(28)20-4-2-3-9-26-20/h5-8,11-12,17,20,26H,2-4,9-10H2,1H3,(H,27,28)/t17-,20-/m0/s1
InChIKeyUBWUEPPTSRVRPH-PXNSSMCTSA-N
MW399.44 g/mol
LogP3.33
Rot. Bonds6

About (2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 42642230) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
PubChem CID42642230
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCOc1c(F)cc(F)cc1-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCCN2)cc1
InChIInChI=1S/C22H23F2N3O2/c1-29-21-18(11-16(23)12-19(21)24)15-7-5-14(6-8-15)10-17(13-25)27-22(28)20-4-2-3-9-26-20/h5-8,11-12,17,20,26H,2-4,9-10H2,1H3,(H,27,28)/t17-,20-/m0/s1
InChIKeyUBWUEPPTSRVRPH-PXNSSMCTSA-N
XLogP3.33
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide (CID 42642230) is (2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide is COc1c(F)cc(F)cc1-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCCN2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is UBWUEPPTSRVRPH-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-29-21-18(11-16(23)12-19(21)24)15-7-5-14(6-8-15)10-17(13-25)27-22(28)20-4-2-3-9-26-20/h5-8,11-12,17,20,26H,2-4,9-10H2,1H3,(H,27,28)/t17-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 42642230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).