N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine

C24H32ClFN2O — CID 22032702

IUPACN-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1ccc(F)cc1C(C)(C)CCN(Cc1ccnc(Cl)c1)CC1CCCC1
InChIInChI=1S/C24H32ClFN2O/c1-24(2,21-15-20(26)8-9-22(21)29-3)11-13-28(16-18-6-4-5-7-18)17-19-10-12-27-23(25)14-19/h8-10,12,14-15,18H,4-7,11,13,16-17H2,1-3H3
InChIKeyQKHTXWCFCYFSOS-UHFFFAOYSA-N
MW418.98 g/mol
LogP6.24
Rot. Bonds9

About N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine

N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine (PubChem CID 22032702) has the molecular formula C24H32ClFN2O and a molecular weight of 418.98 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine
PubChem CID22032702
Molecular FormulaC24H32ClFN2O
Molecular Weight418.98 g/mol
Exact Mass418.22
IUPAC NameN-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1ccc(F)cc1C(C)(C)CCN(Cc1ccnc(Cl)c1)CC1CCCC1
InChIInChI=1S/C24H32ClFN2O/c1-24(2,21-15-20(26)8-9-22(21)29-3)11-13-28(16-18-6-4-5-7-18)17-19-10-12-27-23(25)14-19/h8-10,12,14-15,18H,4-7,11,13,16-17H2,1-3H3
InChIKeyQKHTXWCFCYFSOS-UHFFFAOYSA-N
XLogP6.24
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.98
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine?
The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine (CID 22032702) is N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine?
The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine is COc1ccc(F)cc1C(C)(C)CCN(Cc1ccnc(Cl)c1)CC1CCCC1.
What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine?
The InChIKey is QKHTXWCFCYFSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClFN2O/c1-24(2,21-15-20(26)8-9-22(21)29-3)11-13-28(16-18-6-4-5-7-18)17-19-10-12-27-23(25)14-19/h8-10,12,14-15,18H,4-7,11,13,16-17H2,1-3H3.
What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine?
N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine has a molecular weight of 418.98 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 22032702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).