N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide

C27H31FN4O — CID 23728544

IUPACN-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)ccc1C(=O)N(C)c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1
InChIInChI=1S/C27H31FN4O/c1-18-15-32(16-19(2)29-18)17-21-5-11-24(12-6-21)31(4)27(33)25-13-14-26(30-20(25)3)22-7-9-23(28)10-8-22/h5-14,18-19,29H,15-17H2,1-4H3/t18-,19+
InChIKeyCNZSGVDMFCIGCV-KDURUIRLSA-N
MW446.57 g/mol
LogP4.65
Rot. Bonds5

About N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide

N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide (PubChem CID 23728544) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide
PubChem CID23728544
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC NameN-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)ccc1C(=O)N(C)c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1
InChIInChI=1S/C27H31FN4O/c1-18-15-32(16-19(2)29-18)17-21-5-11-24(12-6-21)31(4)27(33)25-13-14-26(30-20(25)3)22-7-9-23(28)10-8-22/h5-14,18-19,29H,15-17H2,1-4H3/t18-,19+
InChIKeyCNZSGVDMFCIGCV-KDURUIRLSA-N
XLogP4.65
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide (CID 23728544) is N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide is Cc1nc(-c2ccc(F)cc2)ccc1C(=O)N(C)c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1.
What is the InChIKey of N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide?
The InChIKey is CNZSGVDMFCIGCV-KDURUIRLSA-N. The full InChI is InChI=1S/C27H31FN4O/c1-18-15-32(16-19(2)29-18)17-21-5-11-24(12-6-21)31(4)27(33)25-13-14-26(30-20(25)3)22-7-9-23(28)10-8-22/h5-14,18-19,29H,15-17H2,1-4H3/t18-,19+.
What are the key properties of N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide?
N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 23728544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).