4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide

C28H34F2N4O3 — CID 171685069

IUPAC4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide
SMILESCN1CCN(C2(C(=O)N3CCC(c4ccc(NC(=O)c5ccc(OC(F)F)cc5)cc4)CC3)CC2)CC1
InChIInChI=1S/C28H34F2N4O3/c1-32-16-18-34(19-17-32)28(12-13-28)26(36)33-14-10-21(11-15-33)20-2-6-23(7-3-20)31-25(35)22-4-8-24(9-5-22)37-27(29)30/h2-9,21,27H,10-19H2,1H3,(H,31,35)
InChIKeyWQIFSMSGSWOWKI-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.03
Rot. Bonds7

About 4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide

4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide (PubChem CID 171685069) has the molecular formula C28H34F2N4O3 and a molecular weight of 512.60 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide
PubChem CID171685069
Molecular FormulaC28H34F2N4O3
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide
SMILESCN1CCN(C2(C(=O)N3CCC(c4ccc(NC(=O)c5ccc(OC(F)F)cc5)cc4)CC3)CC2)CC1
InChIInChI=1S/C28H34F2N4O3/c1-32-16-18-34(19-17-32)28(12-13-28)26(36)33-14-10-21(11-15-33)20-2-6-23(7-3-20)31-25(35)22-4-8-24(9-5-22)37-27(29)30/h2-9,21,27H,10-19H2,1H3,(H,31,35)
InChIKeyWQIFSMSGSWOWKI-UHFFFAOYSA-N
XLogP4.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide (CID 171685069) is 4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide is CN1CCN(C2(C(=O)N3CCC(c4ccc(NC(=O)c5ccc(OC(F)F)cc5)cc4)CC3)CC2)CC1.
What is the InChIKey of 4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide?
The InChIKey is WQIFSMSGSWOWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O3/c1-32-16-18-34(19-17-32)28(12-13-28)26(36)33-14-10-21(11-15-33)20-2-6-23(7-3-20)31-25(35)22-4-8-24(9-5-22)37-27(29)30/h2-9,21,27H,10-19H2,1H3,(H,31,35).
What are the key properties of 4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide?
4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide has a molecular weight of 512.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[4-[1-[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]piperidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 171685069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).