N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine

C20H29ClFN5 — CID 126810881

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N1CCC(NCc2cn(C(C)(C)C)nn2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H29ClFN5/c1-13(2)26-9-8-18(19(26)14-6-7-16(21)17(22)10-14)23-11-15-12-27(25-24-15)20(3,4)5/h6-7,10,12-13,18-19,23H,8-9,11H2,1-5H3
InChIKeyOKPAGAZJCKTTAH-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.14
Rot. Bonds5

About N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine

N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine (PubChem CID 126810881) has the molecular formula C20H29ClFN5 and a molecular weight of 393.94 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine
PubChem CID126810881
Molecular FormulaC20H29ClFN5
Molecular Weight393.94 g/mol
Exact Mass393.21
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N1CCC(NCc2cn(C(C)(C)C)nn2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H29ClFN5/c1-13(2)26-9-8-18(19(26)14-6-7-16(21)17(22)10-14)23-11-15-12-27(25-24-15)20(3,4)5/h6-7,10,12-13,18-19,23H,8-9,11H2,1-5H3
InChIKeyOKPAGAZJCKTTAH-UHFFFAOYSA-N
XLogP4.14
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine (CID 126810881) is N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine is CC(C)N1CCC(NCc2cn(C(C)(C)C)nn2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine?
The InChIKey is OKPAGAZJCKTTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN5/c1-13(2)26-9-8-18(19(26)14-6-7-16(21)17(22)10-14)23-11-15-12-27(25-24-15)20(3,4)5/h6-7,10,12-13,18-19,23H,8-9,11H2,1-5H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine?
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine has a molecular weight of 393.94 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 126810881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).