1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide

C28H38FN5O3 — CID 118254840

IUPAC1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
SMILESCOC1(C(=O)NC2(C)CCN3CCC2CC3)CCN(c2nccc(-c3ccc(OCCF)cc3)n2)CC1
InChIInChI=1S/C28H38FN5O3/c1-27(10-17-33-15-8-22(27)9-16-33)32-25(35)28(36-2)11-18-34(19-12-28)26-30-14-7-24(31-26)21-3-5-23(6-4-21)37-20-13-29/h3-7,14,22H,8-13,15-20H2,1-2H3,(H,32,35)
InChIKeyBDRPJWGHEFMVOO-UHFFFAOYSA-N
MW511.64 g/mol
LogP3.47
Rot. Bonds8

About 1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide

1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide (PubChem CID 118254840) has the molecular formula C28H38FN5O3 and a molecular weight of 511.64 g/mol. Its IUPAC name is 1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
PubChem CID118254840
Molecular FormulaC28H38FN5O3
Molecular Weight511.64 g/mol
Exact Mass511.30
IUPAC Name1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
SMILESCOC1(C(=O)NC2(C)CCN3CCC2CC3)CCN(c2nccc(-c3ccc(OCCF)cc3)n2)CC1
InChIInChI=1S/C28H38FN5O3/c1-27(10-17-33-15-8-22(27)9-16-33)32-25(35)28(36-2)11-18-34(19-12-28)26-30-14-7-24(31-26)21-3-5-23(6-4-21)37-20-13-29/h3-7,14,22H,8-13,15-20H2,1-2H3,(H,32,35)
InChIKeyBDRPJWGHEFMVOO-UHFFFAOYSA-N
XLogP3.47
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide
CID 118254898
4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide
CID 118254857
1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
CID 118254787
3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide
CID 118254743
methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate
CID 178034947
1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
CID 118254719
methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate
CID 46081694
1-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
CID 118254907
1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 90046657
(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063064
(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082012
N-[1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 162626102

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide (CID 118254840) is 1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide is COC1(C(=O)NC2(C)CCN3CCC2CC3)CCN(c2nccc(-c3ccc(OCCF)cc3)n2)CC1.
What is the InChIKey of 1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide?
The InChIKey is BDRPJWGHEFMVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O3/c1-27(10-17-33-15-8-22(27)9-16-33)32-25(35)28(36-2)11-18-34(19-12-28)26-30-14-7-24(31-26)21-3-5-23(6-4-21)37-20-13-29/h3-7,14,22H,8-13,15-20H2,1-2H3,(H,32,35).
What are the key properties of 1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide?
1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide has a molecular weight of 511.64 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 118254840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).