2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C30H35Cl2N3O3 — CID 124961913

IUPAC2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cccn3-c3ccccc3Cl)C2)ccc1Cl
InChIInChI=1S/C30H35Cl2N3O3/c1-23-18-25(9-10-26(23)31)38-22-30(19-29(36)34-14-16-37-17-15-34)11-5-12-33(21-30)20-24-6-4-13-35(24)28-8-3-2-7-27(28)32/h2-4,6-10,13,18H,5,11-12,14-17,19-22H2,1H3/t30-/m0/s1
InChIKeyHFDIMHILRMYONT-PMERELPUSA-N
MW556.53 g/mol
LogP6.00
Rot. Bonds8

About 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 124961913) has the molecular formula C30H35Cl2N3O3 and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID124961913
Molecular FormulaC30H35Cl2N3O3
Molecular Weight556.53 g/mol
Exact Mass555.21
IUPAC Name2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cccn3-c3ccccc3Cl)C2)ccc1Cl
InChIInChI=1S/C30H35Cl2N3O3/c1-23-18-25(9-10-26(23)31)38-22-30(19-29(36)34-14-16-37-17-15-34)11-5-12-33(21-30)20-24-6-4-13-35(24)28-8-3-2-7-27(28)32/h2-4,6-10,13,18H,5,11-12,14-17,19-22H2,1H3/t30-/m0/s1
InChIKeyHFDIMHILRMYONT-PMERELPUSA-N
XLogP6.00
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110082137
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110082141
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
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082071
N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide
CID 110082011
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081641
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959001
1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 125017401
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)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 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) is 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cccn3-c3ccccc3Cl)C2)ccc1Cl.
What is the InChIKey of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is HFDIMHILRMYONT-PMERELPUSA-N. The full InChI is InChI=1S/C30H35Cl2N3O3/c1-23-18-25(9-10-26(23)31)38-22-30(19-29(36)34-14-16-37-17-15-34)11-5-12-33(21-30)20-24-6-4-13-35(24)28-8-3-2-7-27(28)32/h2-4,6-10,13,18H,5,11-12,14-17,19-22H2,1H3/t30-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 556.53 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124961913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).