2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

C29H33F3N4O2 — CID 167689424

IUPAC2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCOc1cc(C2CCN(C)CC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1
InChIInChI=1S/C29H33F3N4O2/c1-36-13-11-20(12-14-36)22-7-8-23(26(15-22)38-2)17-28-34-18-24(29(30,31)32)25(35-28)10-9-19-5-3-4-6-21(19)16-27(33)37/h3-8,15,18,20H,9-14,16-17H2,1-2H3,(H2,33,37)
InChIKeyWRYAQKYUTNHSGW-UHFFFAOYSA-N
MW526.60 g/mol
LogP4.72
Rot. Bonds9

About 2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 167689424) has the molecular formula C29H33F3N4O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID167689424
Molecular FormulaC29H33F3N4O2
Molecular Weight526.60 g/mol
Exact Mass526.26
IUPAC Name2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCOc1cc(C2CCN(C)CC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1
InChIInChI=1S/C29H33F3N4O2/c1-36-13-11-20(12-14-36)22-7-8-23(26(15-22)38-2)17-28-34-18-24(29(30,31)32)25(35-28)10-9-19-5-3-4-6-21(19)16-27(33)37/h3-8,15,18,20H,9-14,16-17H2,1-2H3,(H2,33,37)
InChIKeyWRYAQKYUTNHSGW-UHFFFAOYSA-N
XLogP4.72
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 157250754
2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide
CID 160922341
tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 71232246
2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide
CID 161007880
2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 161098678
tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 71229344
CID 158176669
CID 158176669
2-[2-[2-[2-[4-(azetidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 73054869
2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide
CID 158176667
CID 158978621
CID 158978621
[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
CID 174711745
4-[[4-[2-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525317

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 167689424) is 2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is COc1cc(C2CCN(C)CC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.
What is the InChIKey of 2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is WRYAQKYUTNHSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O2/c1-36-13-11-20(12-14-36)22-7-8-23(26(15-22)38-2)17-28-34-18-24(29(30,31)32)25(35-28)10-9-19-5-3-4-6-21(19)16-27(33)37/h3-8,15,18,20H,9-14,16-17H2,1-2H3,(H2,33,37).
What are the key properties of 2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 526.60 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 167689424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).