2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine

C24H25ClF3N5O2 — CID 175469667

IUPAC2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine
SMILESFc1cc(Cl)ccc1Cc1nccc(OC2CCN(Cc3nccn3C[C@@H]3CCO3)CC2(F)F)n1
InChIInChI=1S/C24H25ClF3N5O2/c25-17-2-1-16(19(26)12-17)11-21-29-6-3-23(31-21)35-20-4-8-32(15-24(20,27)28)14-22-30-7-9-33(22)13-18-5-10-34-18/h1-3,6-7,9,12,18,20H,4-5,8,10-11,13-15H2/t18-,20?/m0/s1
InChIKeyKECUIPHGBXINMI-LROBGIAVSA-N
MW507.94 g/mol
LogP4.13
Rot. Bonds8

About 2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine

2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine (PubChem CID 175469667) has the molecular formula C24H25ClF3N5O2 and a molecular weight of 507.94 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine
PubChem CID175469667
Molecular FormulaC24H25ClF3N5O2
Molecular Weight507.94 g/mol
Exact Mass507.16
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine
SMILESFc1cc(Cl)ccc1Cc1nccc(OC2CCN(Cc3nccn3C[C@@H]3CCO3)CC2(F)F)n1
InChIInChI=1S/C24H25ClF3N5O2/c25-17-2-1-16(19(26)12-17)11-21-29-6-3-23(31-21)35-20-4-8-32(15-24(20,27)28)14-22-30-7-9-33(22)13-18-5-10-34-18/h1-3,6-7,9,12,18,20H,4-5,8,10-11,13-15H2/t18-,20?/m0/s1
InChIKeyKECUIPHGBXINMI-LROBGIAVSA-N
XLogP4.13
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.94
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine with MolForge

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Related Compounds

N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide
CID 167002804
2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole
CID 167003225
4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 175469672
2-[(4-chloro-2-fluorophenyl)methoxy]-6-[3-fluoro-4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]phenyl]pyridine
CID 175186076
tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate
CID 167003536
N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
CID 167002764
5-fluoro-2-methyl-6-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-1,3-benzoxazole
CID 175576503
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile
CID 170428285
2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
CID 171048661
3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 167003066
3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile
CID 175486006
3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile
CID 175522699

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine (CID 175469667) is 2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine is Fc1cc(Cl)ccc1Cc1nccc(OC2CCN(Cc3nccn3C[C@@H]3CCO3)CC2(F)F)n1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine?
The InChIKey is KECUIPHGBXINMI-LROBGIAVSA-N. The full InChI is InChI=1S/C24H25ClF3N5O2/c25-17-2-1-16(19(26)12-17)11-21-29-6-3-23(31-21)35-20-4-8-32(15-24(20,27)28)14-22-30-7-9-33(22)13-18-5-10-34-18/h1-3,6-7,9,12,18,20H,4-5,8,10-11,13-15H2/t18-,20?/m0/s1.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine?
2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine has a molecular weight of 507.94 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methyl]-4-[3,3-difluoro-1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxypyrimidine is sourced from PubChem (CID 175469667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).