(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide

C19H27BrFN3O2 — CID 95767161

IUPAC(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide
SMILESCN1CCN(CCN(Cc2ccc(Br)cc2F)C(=O)[C@H]2CCOC2)CC1
InChIInChI=1S/C19H27BrFN3O2/c1-22-5-7-23(8-6-22)9-10-24(19(25)16-4-11-26-14-16)13-15-2-3-17(20)12-18(15)21/h2-3,12,16H,4-11,13-14H2,1H3/t16-/m0/s1
InChIKeyIIJIIXRFBVVLPY-INIZCTEOSA-N
MW428.35 g/mol
LogP2.20
Rot. Bonds6

About (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide

(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide (PubChem CID 95767161) has the molecular formula C19H27BrFN3O2 and a molecular weight of 428.35 g/mol. Its IUPAC name is (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide
PubChem CID95767161
Molecular FormulaC19H27BrFN3O2
Molecular Weight428.35 g/mol
Exact Mass427.13
IUPAC Name(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide
SMILESCN1CCN(CCN(Cc2ccc(Br)cc2F)C(=O)[C@H]2CCOC2)CC1
InChIInChI=1S/C19H27BrFN3O2/c1-22-5-7-23(8-6-22)9-10-24(19(25)16-4-11-26-14-16)13-15-2-3-17(20)12-18(15)21/h2-3,12,16H,4-11,13-14H2,1H3/t16-/m0/s1
InChIKeyIIJIIXRFBVVLPY-INIZCTEOSA-N
XLogP2.20
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide (CID 95767161) is (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide is CN1CCN(CCN(Cc2ccc(Br)cc2F)C(=O)[C@H]2CCOC2)CC1.
What is the InChIKey of (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide?
The InChIKey is IIJIIXRFBVVLPY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27BrFN3O2/c1-22-5-7-23(8-6-22)9-10-24(19(25)16-4-11-26-14-16)13-15-2-3-17(20)12-18(15)21/h2-3,12,16H,4-11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide?
(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide has a molecular weight of 428.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide is sourced from PubChem (CID 95767161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).