2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide

C33H34FN5O3 — CID 166020001

IUPAC2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide
SMILESCc1ccc(NC(=O)c2cc(F)ccc2N)c(C(=O)N2CCC(Oc3ccc(-c4ccc(N(C)C)cc4)cn3)CC2)c1
InChIInChI=1S/C33H34FN5O3/c1-21-4-12-30(37-32(40)27-19-24(34)8-11-29(27)35)28(18-21)33(41)39-16-14-26(15-17-39)42-31-13-7-23(20-36-31)22-5-9-25(10-6-22)38(2)3/h4-13,18-20,26H,14-17,35H2,1-3H3,(H,37,40)
InChIKeySYHHCXORZYRDLM-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.78
Rot. Bonds7

About 2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide

2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide (PubChem CID 166020001) has the molecular formula C33H34FN5O3 and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide
PubChem CID166020001
Molecular FormulaC33H34FN5O3
Molecular Weight567.67 g/mol
Exact Mass567.26
IUPAC Name2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide
SMILESCc1ccc(NC(=O)c2cc(F)ccc2N)c(C(=O)N2CCC(Oc3ccc(-c4ccc(N(C)C)cc4)cn3)CC2)c1
InChIInChI=1S/C33H34FN5O3/c1-21-4-12-30(37-32(40)27-19-24(34)8-11-29(27)35)28(18-21)33(41)39-16-14-26(15-17-39)42-31-13-7-23(20-36-31)22-5-9-25(10-6-22)38(2)3/h4-13,18-20,26H,14-17,35H2,1-3H3,(H,37,40)
InChIKeySYHHCXORZYRDLM-UHFFFAOYSA-N
XLogP5.78
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide with MolForge

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Related Compounds

4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
2-(benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide
CID 68107965
4-[(4-Methylpiperazin-1-Yl)methyl]-N-(4-Methyl-3-{[1-(Pyridin-3-Ylcarbonyl)piperidin-4-Yl]oxy}phenyl)-3-(Trifluoromethyl)benzamide
CID 121232411
3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052465
tert-butyl N-(4-{2-[2-fluoro-5-({[1-(pyridin-4-yl)piperidin-4-yl]methyl}carbamoyl)phenoxy]ethyl}phenyl)carbamate
CID 23396328
2-[3-[(2,6-Dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(3-pyridinylmethyl)-1,2-dihydroquinazolin-4-one
CID 50897816
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 44455870
2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 155510829
4-(2,4-Difluoroanilino)-7-ethoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxamide
CID 24795066
2-[6-(4-fluorophenoxy)-3-pyridyl]-3-methyl-1H-quinolin-4-one
CID 67617640
Chmfl-kit-110
CID 127043948
N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127044102

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide?
The IUPAC name of 2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide (CID 166020001) is 2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide?
The canonical SMILES for 2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide is Cc1ccc(NC(=O)c2cc(F)ccc2N)c(C(=O)N2CCC(Oc3ccc(-c4ccc(N(C)C)cc4)cn3)CC2)c1.
What is the InChIKey of 2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide?
The InChIKey is SYHHCXORZYRDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O3/c1-21-4-12-30(37-32(40)27-19-24(34)8-11-29(27)35)28(18-21)33(41)39-16-14-26(15-17-39)42-31-13-7-23(20-36-31)22-5-9-25(10-6-22)38(2)3/h4-13,18-20,26H,14-17,35H2,1-3H3,(H,37,40).
What are the key properties of 2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide?
2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide has a molecular weight of 567.67 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]-4-methylphenyl]-5-fluorobenzamide is sourced from PubChem (CID 166020001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).