[5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone

C30H37BrF2N6O2 — CID 166344050

IUPAC[5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone
SMILESCC1CCCCN1CCOc1ccccc1C(=O)N1CC(n2cc(-c3cc(F)c(Br)c(F)c3N)nn2)CCC1(C)C
InChIInChI=1S/C30H37BrF2N6O2/c1-19-8-6-7-13-37(19)14-15-41-25-10-5-4-9-21(25)29(40)38-17-20(11-12-30(38,2)3)39-18-24(35-36-39)22-16-23(32)26(31)27(33)28(22)34/h4-5,9-10,16,18-20H,6-8,11-15,17,34H2,1-3H3
InChIKeyBFVSQGYCJFVMQY-UHFFFAOYSA-N
MW631.57 g/mol
LogP6.08
Rot. Bonds7

About [5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone

[5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone (PubChem CID 166344050) has the molecular formula C30H37BrF2N6O2 and a molecular weight of 631.57 g/mol. Its IUPAC name is [5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone
PubChem CID166344050
Molecular FormulaC30H37BrF2N6O2
Molecular Weight631.57 g/mol
Exact Mass630.21
IUPAC Name[5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone
SMILESCC1CCCCN1CCOc1ccccc1C(=O)N1CC(n2cc(-c3cc(F)c(Br)c(F)c3N)nn2)CCC1(C)C
InChIInChI=1S/C30H37BrF2N6O2/c1-19-8-6-7-13-37(19)14-15-41-25-10-5-4-9-21(25)29(40)38-17-20(11-12-30(38,2)3)39-18-24(35-36-39)22-16-23(32)26(31)27(33)28(22)34/h4-5,9-10,16,18-20H,6-8,11-15,17,34H2,1-3H3
InChIKeyBFVSQGYCJFVMQY-UHFFFAOYSA-N
XLogP6.08
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone?
The IUPAC name of [5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone (CID 166344050) is [5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone.
What is the SMILES notation for [5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone?
The canonical SMILES for [5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone is CC1CCCCN1CCOc1ccccc1C(=O)N1CC(n2cc(-c3cc(F)c(Br)c(F)c3N)nn2)CCC1(C)C.
What is the InChIKey of [5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone?
The InChIKey is BFVSQGYCJFVMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrF2N6O2/c1-19-8-6-7-13-37(19)14-15-41-25-10-5-4-9-21(25)29(40)38-17-20(11-12-30(38,2)3)39-18-24(35-36-39)22-16-23(32)26(31)27(33)28(22)34/h4-5,9-10,16,18-20H,6-8,11-15,17,34H2,1-3H3.
What are the key properties of [5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone?
[5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone has a molecular weight of 631.57 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2,2-dimethylpiperidin-1-yl]-[2-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]methanone is sourced from PubChem (CID 166344050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).