1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine

C24H32ClFN2O — CID 10454742

IUPAC1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
SMILESCOc1ccc(F)cc1C(C)(C)CC(N)(Cc1ccnc(Cl)c1)CC1CCCC1
InChIInChI=1S/C24H32ClFN2O/c1-23(2,20-13-19(26)8-9-21(20)29-3)16-24(27,14-17-6-4-5-7-17)15-18-10-11-28-22(25)12-18/h8-13,17H,4-7,14-16,27H2,1-3H3
InChIKeyBRVIAVDBZKQXCQ-UHFFFAOYSA-N
MW418.98 g/mol
LogP6.07
Rot. Bonds8

About 1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine

1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine (PubChem CID 10454742) has the molecular formula C24H32ClFN2O and a molecular weight of 418.98 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
PubChem CID10454742
Molecular FormulaC24H32ClFN2O
Molecular Weight418.98 g/mol
Exact Mass418.22
IUPAC Name1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
SMILESCOc1ccc(F)cc1C(C)(C)CC(N)(Cc1ccnc(Cl)c1)CC1CCCC1
InChIInChI=1S/C24H32ClFN2O/c1-23(2,20-13-19(26)8-9-21(20)29-3)16-24(27,14-17-6-4-5-7-17)15-18-10-11-28-22(25)12-18/h8-13,17H,4-7,14-16,27H2,1-3H3
InChIKeyBRVIAVDBZKQXCQ-UHFFFAOYSA-N
XLogP6.07
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.98
LogP ≤ 56.07
H-Bond Donors ≤ 51
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 1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine (CID 10454742) is 1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine is COc1ccc(F)cc1C(C)(C)CC(N)(Cc1ccnc(Cl)c1)CC1CCCC1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
The InChIKey is BRVIAVDBZKQXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClFN2O/c1-23(2,20-13-19(26)8-9-21(20)29-3)16-24(27,14-17-6-4-5-7-17)15-18-10-11-28-22(25)12-18/h8-13,17H,4-7,14-16,27H2,1-3H3.
What are the key properties of 1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine has a molecular weight of 418.98 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine is sourced from PubChem (CID 10454742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).