N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide

C43H55F4N9O4 — CID 172590372

IUPACN-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide
SMILESCCC(=O)N(CC)c1cccc(-c2nc(NF)ncc2F)c1.O=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCCCC5)CC4)C(F)C3)c(F)c2)C(=O)N1
InChIInChI=1S/C28H39F2N5O3.C15H16F2N4O/c29-21-16-20(31-23-7-9-26(36)33-28(23)38)6-8-24(21)35-15-12-25(22(30)17-35)34-13-10-18(11-14-34)27(37)32-19-4-2-1-3-5-19;1-3-13(22)21(4-2)11-7-5-6-10(8-11)14-12(16)9-18-15(19-14)20-17/h6,8,16,18-19,22-23,25,31H,1-5,7,9-15,17H2,(H,32,37)(H,33,36,38);5-9H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyPXSWAIAMDGOYBT-UHFFFAOYSA-N
MW837.96 g/mol
LogP6.46
Rot. Bonds11

About N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide

N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide (PubChem CID 172590372) has the molecular formula C43H55F4N9O4 and a molecular weight of 837.96 g/mol. Its IUPAC name is N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide
PubChem CID172590372
Molecular FormulaC43H55F4N9O4
Molecular Weight837.96 g/mol
Exact Mass837.43
IUPAC NameN-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide
SMILESCCC(=O)N(CC)c1cccc(-c2nc(NF)ncc2F)c1.O=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCCCC5)CC4)C(F)C3)c(F)c2)C(=O)N1
InChIInChI=1S/C28H39F2N5O3.C15H16F2N4O/c29-21-16-20(31-23-7-9-26(36)33-28(23)38)6-8-24(21)35-15-12-25(22(30)17-35)34-13-10-18(11-14-34)27(37)32-19-4-2-1-3-5-19;1-3-13(22)21(4-2)11-7-5-6-10(8-11)14-12(16)9-18-15(19-14)20-17/h6,8,16,18-19,22-23,25,31H,1-5,7,9-15,17H2,(H,32,37)(H,33,36,38);5-9H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyPXSWAIAMDGOYBT-UHFFFAOYSA-N
XLogP6.46
TPSA151.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.96
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide?
The IUPAC name of N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide (CID 172590372) is N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide.
What is the SMILES notation for N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide?
The canonical SMILES for N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide is CCC(=O)N(CC)c1cccc(-c2nc(NF)ncc2F)c1.O=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCCCC5)CC4)C(F)C3)c(F)c2)C(=O)N1.
What is the InChIKey of N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide?
The InChIKey is PXSWAIAMDGOYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N5O3.C15H16F2N4O/c29-21-16-20(31-23-7-9-26(36)33-28(23)38)6-8-24(21)35-15-12-25(22(30)17-35)34-13-10-18(11-14-34)27(37)32-19-4-2-1-3-5-19;1-3-13(22)21(4-2)11-7-5-6-10(8-11)14-12(16)9-18-15(19-14)20-17/h6,8,16,18-19,22-23,25,31H,1-5,7,9-15,17H2,(H,32,37)(H,33,36,38);5-9H,3-4H2,1-2H3,(H,18,19,20).
What are the key properties of N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide?
N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide has a molecular weight of 837.96 g/mol, XLogP of 6.46, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidine-4-carboxamide;N-ethyl-N-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 172590372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).