N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid

C31H33ClF2N2O3 — CID 172843733

IUPACN-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid
SMILESClc1ccccc1CNC1CC1.O=C(O)C1=C(c2ccc(CCCOc3cc(F)ccc3F)cc2)CCNC1
InChIInChI=1S/C21H21F2NO3.C10H12ClN/c22-16-7-8-19(23)20(12-16)27-11-1-2-14-3-5-15(6-4-14)17-9-10-24-13-18(17)21(25)26;11-10-4-2-1-3-8(10)7-12-9-5-6-9/h3-8,12,24H,1-2,9-11,13H2,(H,25,26);1-4,9,12H,5-7H2
InChIKeyXDFJUBGZYDVTEA-UHFFFAOYSA-N
MW555.07 g/mol
LogP6.40
Rot. Bonds10

About N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid

N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid (PubChem CID 172843733) has the molecular formula C31H33ClF2N2O3 and a molecular weight of 555.07 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid
PubChem CID172843733
Molecular FormulaC31H33ClF2N2O3
Molecular Weight555.07 g/mol
Exact Mass554.21
IUPAC NameN-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid
SMILESClc1ccccc1CNC1CC1.O=C(O)C1=C(c2ccc(CCCOc3cc(F)ccc3F)cc2)CCNC1
InChIInChI=1S/C21H21F2NO3.C10H12ClN/c22-16-7-8-19(23)20(12-16)27-11-1-2-14-3-5-15(6-4-14)17-9-10-24-13-18(17)21(25)26;11-10-4-2-1-3-8(10)7-12-9-5-6-9/h3-8,12,24H,1-2,9-11,13H2,(H,25,26);1-4,9,12H,5-7H2
InChIKeyXDFJUBGZYDVTEA-UHFFFAOYSA-N
XLogP6.40
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.07
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 10437970
4-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-methyl-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 10006990
N-[3-(2-chlorophenyl)propyl]-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 152770793
N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 87915735
N-[[2-chloro-6-(2,5-difluorophenoxy)phenyl]methyl]cyclopropanamine
CID 63269312
4-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[cyclopropyl-(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 91537726
N-[[2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 102615167
N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 10325664
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
3-acetyl-7-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 142670187
3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 142670116
4-fluoro-2-(3-phenylpropoxy)benzoic acid
CID 107014329

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid?
The IUPAC name of N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid (CID 172843733) is N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid?
The canonical SMILES for N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid is Clc1ccccc1CNC1CC1.O=C(O)C1=C(c2ccc(CCCOc3cc(F)ccc3F)cc2)CCNC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid?
The InChIKey is XDFJUBGZYDVTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3.C10H12ClN/c22-16-7-8-19(23)20(12-16)27-11-1-2-14-3-5-15(6-4-14)17-9-10-24-13-18(17)21(25)26;11-10-4-2-1-3-8(10)7-12-9-5-6-9/h3-8,12,24H,1-2,9-11,13H2,(H,25,26);1-4,9,12H,5-7H2.
What are the key properties of N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid?
N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid has a molecular weight of 555.07 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]cyclopropanamine;4-[4-[3-(2,5-difluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxylic acid is sourced from PubChem (CID 172843733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).