N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide

C29H35F4N5O4 — CID 118110004

IUPACN-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide
SMILESO=C(NC(=O)C1CC(O)CCN1)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F
InChIInChI=1S/C29H35F4N5O4/c30-22-12-19(2-3-21(22)26(40)37-27(41)23-13-20(39)4-9-34-23)24-14-36-25(15-35-24)42-16-18-5-10-38(11-6-18)17-28(7-1-8-28)29(31,32)33/h2-3,12,14-15,18,20,23,34,39H,1,4-11,13,16-17H2,(H,37,40,41)
InChIKeyHZXKBBWSAZDBBG-UHFFFAOYSA-N
MW593.62 g/mol
LogP3.48
Rot. Bonds8

About N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide

N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide (PubChem CID 118110004) has the molecular formula C29H35F4N5O4 and a molecular weight of 593.62 g/mol. Its IUPAC name is N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide
PubChem CID118110004
Molecular FormulaC29H35F4N5O4
Molecular Weight593.62 g/mol
Exact Mass593.26
IUPAC NameN-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide
SMILESO=C(NC(=O)C1CC(O)CCN1)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F
InChIInChI=1S/C29H35F4N5O4/c30-22-12-19(2-3-21(22)26(40)37-27(41)23-13-20(39)4-9-34-23)24-14-36-25(15-35-24)42-16-18-5-10-38(11-6-18)17-28(7-1-8-28)29(31,32)33/h2-3,12,14-15,18,20,23,34,39H,1,4-11,13,16-17H2,(H,37,40,41)
InChIKeyHZXKBBWSAZDBBG-UHFFFAOYSA-N
XLogP3.48
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide?
The IUPAC name of N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide (CID 118110004) is N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide?
The canonical SMILES for N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide is O=C(NC(=O)C1CC(O)CCN1)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F.
What is the InChIKey of N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide?
The InChIKey is HZXKBBWSAZDBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F4N5O4/c30-22-12-19(2-3-21(22)26(40)37-27(41)23-13-20(39)4-9-34-23)24-14-36-25(15-35-24)42-16-18-5-10-38(11-6-18)17-28(7-1-8-28)29(31,32)33/h2-3,12,14-15,18,20,23,34,39H,1,4-11,13,16-17H2,(H,37,40,41).
What are the key properties of N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide?
N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide has a molecular weight of 593.62 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide is sourced from PubChem (CID 118110004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).