N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide

C26H26N4O2 — CID 166076330

IUPACN-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide
SMILESO=C(NC1C[C@H]1c1ccccc1)N1CCC(=Cc2cccc(Oc3ncccn3)c2)CC1
InChIInChI=1S/C26H26N4O2/c31-26(29-24-18-23(24)21-7-2-1-3-8-21)30-14-10-19(11-15-30)16-20-6-4-9-22(17-20)32-25-27-12-5-13-28-25/h1-9,12-13,16-17,23-24H,10-11,14-15,18H2,(H,29,31)/t23-,24?/m0/s1
InChIKeyBGSTVHRKOGODLF-UXMRNZNESA-N
MW426.52 g/mol
LogP5.01
Rot. Bonds5

About N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide

N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide (PubChem CID 166076330) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide
PubChem CID166076330
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC NameN-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide
SMILESO=C(NC1C[C@H]1c1ccccc1)N1CCC(=Cc2cccc(Oc3ncccn3)c2)CC1
InChIInChI=1S/C26H26N4O2/c31-26(29-24-18-23(24)21-7-2-1-3-8-21)30-14-10-19(11-15-30)16-20-6-4-9-22(17-20)32-25-27-12-5-13-28-25/h1-9,12-13,16-17,23-24H,10-11,14-15,18H2,(H,29,31)/t23-,24?/m0/s1
InChIKeyBGSTVHRKOGODLF-UXMRNZNESA-N
XLogP5.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide
CID 166076245
N-[(1S,2R)-2-phenylcyclopropyl]-4-[(3-pyridin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide
CID 167660103
6-[3-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylic acid
CID 166076341
4-[[3-(6-methylpyridazin-3-yl)oxyphenyl]methylidene]-N-(2-phenylcyclopropyl)piperidine-1-carboxamide
CID 166025737
carbon dioxide;methyl 6-[3-[[1-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperidin-4-ylidene]methyl]phenoxy]pyridine-3-carboxylate;N-[(1R,2S)-2-phenylcyclopropyl]-4-[(3-pyridin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide
CID 167616777
5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]-N-[(1R,2S)-2-phenylcyclopropyl]piperidine-1-carboxamide;phenyl N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 167665991
benzene;N-cyclopropyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxamide;ethane
CID 166076258
N-cyclopropyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide;ethene
CID 171499902
N-(2-phenylcyclopropyl)thiomorpholine-4-carboxamide
CID 23790831
4-methyl-N-(2-phenylcyclopropyl)piperidine-1-carboxamide
CID 60586425
4-phenyl-N-(2-phenylcyclopropyl)piperazine-1-carboxamide
CID 3461621
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-[(3-pyridin-2-yloxyphenyl)methylidene]piperidine-1-carboxylate;2-[3-(chloromethyl)phenoxy]pyridine;2-[3-(diethoxyphosphorylmethyl)phenoxy]pyridine;2-fluoropyridine;N-(2-phenylcyclopropyl)-4-[(3-pyridin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide;phenyl N-(2-phenylcyclopropyl)carbamate;2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;(3-pyridin-2-yloxyphenyl)methanol;thionyl dichloride
CID 167607750

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide (CID 166076330) is N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide is O=C(NC1C[C@H]1c1ccccc1)N1CCC(=Cc2cccc(Oc3ncccn3)c2)CC1.
What is the InChIKey of N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide?
The InChIKey is BGSTVHRKOGODLF-UXMRNZNESA-N. The full InChI is InChI=1S/C26H26N4O2/c31-26(29-24-18-23(24)21-7-2-1-3-8-21)30-14-10-19(11-15-30)16-20-6-4-9-22(17-20)32-25-27-12-5-13-28-25/h1-9,12-13,16-17,23-24H,10-11,14-15,18H2,(H,29,31)/t23-,24?/m0/s1.
What are the key properties of N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide?
N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-phenylcyclopropyl]-4-[(3-pyrimidin-2-yloxyphenyl)methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 166076330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).