N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide

C28H29F3N4O4 — CID 46869621

IUPACN-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)[C@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H29F3N4O4/c1-34-13-15-35(16-14-34)27(37)24(19-38-18-20-7-3-2-4-8-20)33-25(36)23-11-6-12-32-26(23)39-22-10-5-9-21(17-22)28(29,30)31/h2-12,17,24H,13-16,18-19H2,1H3,(H,33,36)/t24-/m0/s1
InChIKeyADANWCQFHWRWIV-DEOSSOPVSA-N
MW542.56 g/mol
LogP3.98
Rot. Bonds9

About N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide

N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide (PubChem CID 46869621) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
PubChem CID46869621
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC NameN-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)[C@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H29F3N4O4/c1-34-13-15-35(16-14-34)27(37)24(19-38-18-20-7-3-2-4-8-20)33-25(36)23-11-6-12-32-26(23)39-22-10-5-9-21(17-22)28(29,30)31/h2-12,17,24H,13-16,18-19H2,1H3,(H,33,36)/t24-/m0/s1
InChIKeyADANWCQFHWRWIV-DEOSSOPVSA-N
XLogP3.98
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide (CID 46869621) is N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide is CN1CCN(C(=O)[C@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?
The InChIKey is ADANWCQFHWRWIV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-34-13-15-35(16-14-34)27(37)24(19-38-18-20-7-3-2-4-8-20)33-25(36)23-11-6-12-32-26(23)39-22-10-5-9-21(17-22)28(29,30)31/h2-12,17,24H,13-16,18-19H2,1H3,(H,33,36)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?
N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 46869621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).