(6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

C28H30F3N5O2 — CID 10673657

IUPAC(6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIInChI=1S/C28H30F3N5O2/c1-17-25(26(34-28(38)35(17)2)19-4-7-23(30)24(31)15-19)27(37)33-10-3-11-36-12-8-18(9-13-36)22-6-5-21(29)14-20(22)16-32/h4-7,14-15,18,26H,3,8-13H2,1-2H3,(H,33,37)(H,34,38)/t26-/m1/s1
InChIKeyUYWFSEXEAMKGLC-AREMUKBSSA-N
MW525.58 g/mol
LogP4.33
Rot. Bonds7

About (6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

(6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 10673657) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is (6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
PubChem CID10673657
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name(6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIInChI=1S/C28H30F3N5O2/c1-17-25(26(34-28(38)35(17)2)19-4-7-23(30)24(31)15-19)27(37)33-10-3-11-36-12-8-18(9-13-36)22-6-5-21(29)14-20(22)16-32/h4-7,14-15,18,26H,3,8-13H2,1-2H3,(H,33,37)(H,34,38)/t26-/m1/s1
InChIKeyUYWFSEXEAMKGLC-AREMUKBSSA-N
XLogP4.33
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide (CID 10673657) is (6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C.
What is the InChIKey of (6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is UYWFSEXEAMKGLC-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-17-25(26(34-28(38)35(17)2)19-4-7-23(30)24(31)15-19)27(37)33-10-3-11-36-12-8-18(9-13-36)22-6-5-21(29)14-20(22)16-32/h4-7,14-15,18,26H,3,8-13H2,1-2H3,(H,33,37)(H,34,38)/t26-/m1/s1.
What are the key properties of (6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
(6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 10673657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).