N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C28H31F5N4O3 — CID 163199831

IUPACN-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cc(OCC4CC4)c(F)cc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CC1
InChIInChI=1S/C28H31F5N4O3/c1-36-6-8-37(9-7-36)24-5-4-17(18-11-25(22(30)13-21(18)29)40-15-16-2-3-16)10-23(24)35-27(39)19-14-34-26(38)12-20(19)28(31,32)33/h4-5,10-11,13,16,19-20H,2-3,6-9,12,14-15H2,1H3,(H,34,38)(H,35,39)
InChIKeyCYWDSSVWRIXSLL-UHFFFAOYSA-N
MW566.57 g/mol
LogP4.43
Rot. Bonds7

About N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 163199831) has the molecular formula C28H31F5N4O3 and a molecular weight of 566.57 g/mol. Its IUPAC name is N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID163199831
Molecular FormulaC28H31F5N4O3
Molecular Weight566.57 g/mol
Exact Mass566.23
IUPAC NameN-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cc(OCC4CC4)c(F)cc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CC1
InChIInChI=1S/C28H31F5N4O3/c1-36-6-8-37(9-7-36)24-5-4-17(18-11-25(22(30)13-21(18)29)40-15-16-2-3-16)10-23(24)35-27(39)19-14-34-26(38)12-20(19)28(31,32)33/h4-5,10-11,13,16,19-20H,2-3,6-9,12,14-15H2,1H3,(H,34,38)(H,35,39)
InChIKeyCYWDSSVWRIXSLL-UHFFFAOYSA-N
XLogP4.43
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 163199831) is N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is CN1CCN(c2ccc(-c3cc(OCC4CC4)c(F)cc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is CYWDSSVWRIXSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F5N4O3/c1-36-6-8-37(9-7-36)24-5-4-17(18-11-25(22(30)13-21(18)29)40-15-16-2-3-16)10-23(24)35-27(39)19-14-34-26(38)12-20(19)28(31,32)33/h4-5,10-11,13,16,19-20H,2-3,6-9,12,14-15H2,1H3,(H,34,38)(H,35,39).
What are the key properties of N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 566.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 163199831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).