N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

C32H40FN3O4 — CID 155379511

IUPACN-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CCN(CCO)CC4)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C32H40FN3O4/c1-21-25(24-18-29(33)28(20-34-12-16-37)31(19-24)40-3)6-4-7-26(21)27-8-5-9-30(22(27)2)35-32(39)23-10-13-36(14-11-23)15-17-38/h4-9,18-19,23,34,37-38H,10-17,20H2,1-3H3,(H,35,39)
InChIKeyMOZIMWFXLDIFSM-UHFFFAOYSA-N
MW549.69 g/mol
LogP4.51
Rot. Bonds11

About N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide (PubChem CID 155379511) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
PubChem CID155379511
Molecular FormulaC32H40FN3O4
Molecular Weight549.69 g/mol
Exact Mass549.30
IUPAC NameN-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CCN(CCO)CC4)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C32H40FN3O4/c1-21-25(24-18-29(33)28(20-34-12-16-37)31(19-24)40-3)6-4-7-26(21)27-8-5-9-30(22(27)2)35-32(39)23-10-13-36(14-11-23)15-17-38/h4-9,18-19,23,34,37-38H,10-17,20H2,1-3H3,(H,35,39)
InChIKeyMOZIMWFXLDIFSM-UHFFFAOYSA-N
XLogP4.51
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
CID 155288557
N-[2-fluoro-3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]phenyl]-5-(2-hydroxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 155379254
4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol
CID 155463994
N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288524
N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 164514863
N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164514974
N-[3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
CID 155311610
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 155379393
N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
CID 164514899
1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 155288369
N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 155288340
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164515023

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide (CID 155379511) is N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CCN(CCO)CC4)c3C)c2C)cc(F)c1CNCCO.
What is the InChIKey of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide?
The InChIKey is MOZIMWFXLDIFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-21-25(24-18-29(33)28(20-34-12-16-37)31(19-24)40-3)6-4-7-26(21)27-8-5-9-30(22(27)2)35-32(39)23-10-13-36(14-11-23)15-17-38/h4-9,18-19,23,34,37-38H,10-17,20H2,1-3H3,(H,35,39).
What are the key properties of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide?
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide has a molecular weight of 549.69 g/mol, XLogP of 4.51, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 155379511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).