4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide

C37H31ClF3N7O7 — CID 171344033

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCNC(=O)c4cc(Oc5ccc(NC(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)cc5)ccn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C37H31ClF3N7O7/c38-27-11-8-21(17-26(27)37(39,40)41)45-36(54)44-20-6-9-22(10-7-20)55-23-14-16-42-29(18-23)33(51)43-15-2-5-31(49)46-28-4-1-3-24-25(28)19-48(35(24)53)30-12-13-32(50)47-34(30)52/h1,3-4,6-11,14,16-18,30H,2,5,12-13,15,19H2,(H,43,51)(H,46,49)(H2,44,45,54)(H,47,50,52)
InChIKeyQUXVBLYYHIPGDH-UHFFFAOYSA-N
MW778.14 g/mol
LogP6.10
Rot. Bonds11

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide (PubChem CID 171344033) has the molecular formula C37H31ClF3N7O7 and a molecular weight of 778.14 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide
PubChem CID171344033
Molecular FormulaC37H31ClF3N7O7
Molecular Weight778.14 g/mol
Exact Mass777.19
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCNC(=O)c4cc(Oc5ccc(NC(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)cc5)ccn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C37H31ClF3N7O7/c38-27-11-8-21(17-26(27)37(39,40)41)45-36(54)44-20-6-9-22(10-7-20)55-23-14-16-42-29(18-23)33(51)43-15-2-5-31(49)46-28-4-1-3-24-25(28)19-48(35(24)53)30-12-13-32(50)47-34(30)52/h1,3-4,6-11,14,16-18,30H,2,5,12-13,15,19H2,(H,43,51)(H,46,49)(H2,44,45,54)(H,47,50,52)
InChIKeyQUXVBLYYHIPGDH-UHFFFAOYSA-N
XLogP6.10
TPSA187.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.14
LogP ≤ 56.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide (CID 171344033) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide is O=C1CCC(N2Cc3c(NC(=O)CCCNC(=O)c4cc(Oc5ccc(NC(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)cc5)ccn4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide?
The InChIKey is QUXVBLYYHIPGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClF3N7O7/c38-27-11-8-21(17-26(27)37(39,40)41)45-36(54)44-20-6-9-22(10-7-20)55-23-14-16-42-29(18-23)33(51)43-15-2-5-31(49)46-28-4-1-3-24-25(28)19-48(35(24)53)30-12-13-32(50)47-34(30)52/h1,3-4,6-11,14,16-18,30H,2,5,12-13,15,19H2,(H,43,51)(H,46,49)(H2,44,45,54)(H,47,50,52).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide has a molecular weight of 778.14 g/mol, XLogP of 6.10, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide is sourced from PubChem (CID 171344033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).