4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C35H29F4N5O3 — CID 10349207

IUPAC4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1nc(N2CCC(C(=O)c3ccc(F)cc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H29F4N5O3/c1-21-29-14-15-30(45)44(28-12-6-25(7-13-28)33(47)40-20-22-2-8-26(9-3-22)35(37,38)39)32(29)42-34(41-21)43-18-16-24(17-19-43)31(46)23-4-10-27(36)11-5-23/h2-15,24H,16-20H2,1H3,(H,40,47)
InChIKeyYRQPUDPQNUMNSM-UHFFFAOYSA-N
MW643.64 g/mol
LogP6.28
Rot. Bonds7

About 4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 10349207) has the molecular formula C35H29F4N5O3 and a molecular weight of 643.64 g/mol. Its IUPAC name is 4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID10349207
Molecular FormulaC35H29F4N5O3
Molecular Weight643.64 g/mol
Exact Mass643.22
IUPAC Name4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1nc(N2CCC(C(=O)c3ccc(F)cc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H29F4N5O3/c1-21-29-14-15-30(45)44(28-12-6-25(7-13-28)33(47)40-20-22-2-8-26(9-3-22)35(37,38)39)32(29)42-34(41-21)43-18-16-24(17-19-43)31(46)23-4-10-27(36)11-5-23/h2-15,24H,16-20H2,1H3,(H,40,47)
InChIKeyYRQPUDPQNUMNSM-UHFFFAOYSA-N
XLogP6.28
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.64
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 10349207) is 4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is Cc1nc(N2CCC(C(=O)c3ccc(F)cc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is YRQPUDPQNUMNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F4N5O3/c1-21-29-14-15-30(45)44(28-12-6-25(7-13-28)33(47)40-20-22-2-8-26(9-3-22)35(37,38)39)32(29)42-34(41-21)43-18-16-24(17-19-43)31(46)23-4-10-27(36)11-5-23/h2-15,24H,16-20H2,1H3,(H,40,47).
What are the key properties of 4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 643.64 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 10349207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).