N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine

C25H34Cl2F2N2O2 — CID 170580371

IUPACN-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine
SMILESC=C(C)CNC.O=C(NC(c1c(F)c(O)cc(Cl)c1Cl)C12CCC(F)(CC1)C2)C1CCCC1
InChIInChI=1S/C20H23Cl2F2NO2.C5H11N/c21-12-9-13(26)16(23)14(15(12)22)17(25-18(27)11-3-1-2-4-11)19-5-7-20(24,10-19)8-6-19;1-5(2)4-6-3/h9,11,17,26H,1-8,10H2,(H,25,27);6H,1,4H2,2-3H3
InChIKeyHMWTZOMOZWWCIL-UHFFFAOYSA-N
MW503.46 g/mol
LogP6.64
Rot. Bonds6

About N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine

N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine (PubChem CID 170580371) has the molecular formula C25H34Cl2F2N2O2 and a molecular weight of 503.46 g/mol. Its IUPAC name is N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine
PubChem CID170580371
Molecular FormulaC25H34Cl2F2N2O2
Molecular Weight503.46 g/mol
Exact Mass502.20
IUPAC NameN-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine
SMILESC=C(C)CNC.O=C(NC(c1c(F)c(O)cc(Cl)c1Cl)C12CCC(F)(CC1)C2)C1CCCC1
InChIInChI=1S/C20H23Cl2F2NO2.C5H11N/c21-12-9-13(26)16(23)14(15(12)22)17(25-18(27)11-3-1-2-4-11)19-5-7-20(24,10-19)8-6-19;1-5(2)4-6-3/h9,11,17,26H,1-8,10H2,(H,25,27);6H,1,4H2,2-3H3
InChIKeyHMWTZOMOZWWCIL-UHFFFAOYSA-N
XLogP6.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine with MolForge

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Related Compounds

cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
CID 170330193
[3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid
CID 170330238
(1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide
CID 170330297
(1S,3S,4S)-3-acetamido-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide
CID 170330299
3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide
CID 170330485
3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate
CID 170578659
(1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
CID 170578771
(1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide
CID 170578818
trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide
CID 170578901
N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide
CID 170579018
N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide
CID 170579024
(1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide
CID 170579080

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine?
The IUPAC name of N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine (CID 170580371) is N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine.
What is the SMILES notation for N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine?
The canonical SMILES for N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine is C=C(C)CNC.O=C(NC(c1c(F)c(O)cc(Cl)c1Cl)C12CCC(F)(CC1)C2)C1CCCC1.
What is the InChIKey of N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine?
The InChIKey is HMWTZOMOZWWCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2F2NO2.C5H11N/c21-12-9-13(26)16(23)14(15(12)22)17(25-18(27)11-3-1-2-4-11)19-5-7-20(24,10-19)8-6-19;1-5(2)4-6-3/h9,11,17,26H,1-8,10H2,(H,25,27);6H,1,4H2,2-3H3.
What are the key properties of N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine?
N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine has a molecular weight of 503.46 g/mol, XLogP of 6.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine is sourced from PubChem (CID 170580371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).