4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

C26H35FN4O2 — CID 56960875

IUPAC4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3ccc(F)cn3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C26H35FN4O2/c1-18-14-23(8-4-21(18)17-31-13-12-28-19(2)16-31)30(3)26(32)20-5-9-24(10-6-20)33-25-11-7-22(27)15-29-25/h4,7-8,11,14-15,19-20,24,28H,5-6,9-10,12-13,16-17H2,1-3H3/t19-,20?,24?/m0/s1
InChIKeyFLVYLBRKKSWSEE-HDJSMCDHSA-N
MW454.59 g/mol
LogP3.92
Rot. Bonds6

About 4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 56960875) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID56960875
Molecular FormulaC26H35FN4O2
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3ccc(F)cn3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C26H35FN4O2/c1-18-14-23(8-4-21(18)17-31-13-12-28-19(2)16-31)30(3)26(32)20-5-9-24(10-6-20)33-25-11-7-22(27)15-29-25/h4,7-8,11,14-15,19-20,24,28H,5-6,9-10,12-13,16-17H2,1-3H3/t19-,20?,24?/m0/s1
InChIKeyFLVYLBRKKSWSEE-HDJSMCDHSA-N
XLogP3.92
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 56960875) is 4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is Cc1cc(N(C)C(=O)C2CCC(Oc3ccc(F)cn3)CC2)ccc1CN1CCN[C@@H](C)C1.
What is the InChIKey of 4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is FLVYLBRKKSWSEE-HDJSMCDHSA-N. The full InChI is InChI=1S/C26H35FN4O2/c1-18-14-23(8-4-21(18)17-31-13-12-28-19(2)16-31)30(3)26(32)20-5-9-24(10-6-20)33-25-11-7-22(27)15-29-25/h4,7-8,11,14-15,19-20,24,28H,5-6,9-10,12-13,16-17H2,1-3H3/t19-,20?,24?/m0/s1.
What are the key properties of 4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 454.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 56960875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).