2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C27H37ClN4O3 — CID 124999849

IUPAC2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3cnc(C(C)C)nc3)C2)ccc1Cl
InChIInChI=1S/C27H37ClN4O3/c1-20(2)26-29-15-22(16-30-26)17-31-8-4-7-27(18-31,14-25(33)32-9-11-34-12-10-32)19-35-23-5-6-24(28)21(3)13-23/h5-6,13,15-16,20H,4,7-12,14,17-19H2,1-3H3/t27-/m1/s1
InChIKeyRRRGXXRFSAVAIB-HHHXNRCGSA-N
MW501.07 g/mol
LogP4.47
Rot. Bonds8

About 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 124999849) has the molecular formula C27H37ClN4O3 and a molecular weight of 501.07 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID124999849
Molecular FormulaC27H37ClN4O3
Molecular Weight501.07 g/mol
Exact Mass500.26
IUPAC Name2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3cnc(C(C)C)nc3)C2)ccc1Cl
InChIInChI=1S/C27H37ClN4O3/c1-20(2)26-29-15-22(16-30-26)17-31-8-4-7-27(18-31,14-25(33)32-9-11-34-12-10-32)19-35-23-5-6-24(28)21(3)13-23/h5-6,13,15-16,20H,4,7-12,14,17-19H2,1-3H3/t27-/m1/s1
InChIKeyRRRGXXRFSAVAIB-HHHXNRCGSA-N
XLogP4.47
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.07
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124999778
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110082141
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124961913
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110082137
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082068
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082071
2-[1-[(1-butyl-3-methylpyrazol-4-yl)methyl]-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082094
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082075
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 125017401
2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080708
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081641

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 124999849) is 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3cnc(C(C)C)nc3)C2)ccc1Cl.
What is the InChIKey of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is RRRGXXRFSAVAIB-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H37ClN4O3/c1-20(2)26-29-15-22(16-30-26)17-31-8-4-7-27(18-31,14-25(33)32-9-11-34-12-10-32)19-35-23-5-6-24(28)21(3)13-23/h5-6,13,15-16,20H,4,7-12,14,17-19H2,1-3H3/t27-/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 501.07 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124999849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).