N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C35H36F3N7O2 — CID 71203250

IUPACN-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C1
InChIInChI=1S/C35H36F3N7O2/c1-22-6-9-29(41-33(47)24-4-3-5-26(18-24)35(36,37)38)19-31(22)45-17-14-30-25(21-45)20-39-34(43-30)42-27-10-7-23(8-11-27)32(46)40-28-12-15-44(2)16-13-28/h3-11,18-20,28H,12-17,21H2,1-2H3,(H,40,46)(H,41,47)(H,39,42,43)
InChIKeyOOVTWDNYKGHGHW-UHFFFAOYSA-N
MW643.71 g/mol
LogP6.19
Rot. Bonds7

About N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71203250) has the molecular formula C35H36F3N7O2 and a molecular weight of 643.71 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID71203250
Molecular FormulaC35H36F3N7O2
Molecular Weight643.71 g/mol
Exact Mass643.29
IUPAC NameN-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C1
InChIInChI=1S/C35H36F3N7O2/c1-22-6-9-29(41-33(47)24-4-3-5-26(18-24)35(36,37)38)19-31(22)45-17-14-30-25(21-45)20-39-34(43-30)42-27-10-7-23(8-11-27)32(46)40-28-12-15-44(2)16-13-28/h3-11,18-20,28H,12-17,21H2,1-2H3,(H,40,46)(H,41,47)(H,39,42,43)
InChIKeyOOVTWDNYKGHGHW-UHFFFAOYSA-N
XLogP6.19
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.71
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 71203250) is N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C1.
What is the InChIKey of N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OOVTWDNYKGHGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O2/c1-22-6-9-29(41-33(47)24-4-3-5-26(18-24)35(36,37)38)19-31(22)45-17-14-30-25(21-45)20-39-34(43-30)42-27-10-7-23(8-11-27)32(46)40-28-12-15-44(2)16-13-28/h3-11,18-20,28H,12-17,21H2,1-2H3,(H,40,46)(H,41,47)(H,39,42,43).
What are the key properties of N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 643.71 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71203250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).