(3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

C28H31ClF3N5O6 — CID 57326994

IUPAC(3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4Cl)C3)n2)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN5O4.C2HF3O2/c1-34-21-13-19(14-22(35-2)24(21)36-3)30-26-28-11-10-23(31-26)32-12-6-8-18(16-32)25(33)29-15-17-7-4-5-9-20(17)27;3-2(4,5)1(6)7/h4-5,7,9-11,13-14,18H,6,8,12,15-16H2,1-3H3,(H,29,33)(H,28,30,31);(H,6,7)/t18-;/m0./s1
InChIKeySQQFFFLUUFAILA-FERBBOLQSA-N
MW626.03 g/mol
LogP5.07
Rot. Bonds9

About (3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 57326994) has the molecular formula C28H31ClF3N5O6 and a molecular weight of 626.03 g/mol. Its IUPAC name is (3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID57326994
Molecular FormulaC28H31ClF3N5O6
Molecular Weight626.03 g/mol
Exact Mass625.19
IUPAC Name(3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4Cl)C3)n2)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN5O4.C2HF3O2/c1-34-21-13-19(14-22(35-2)24(21)36-3)30-26-28-11-10-23(31-26)32-12-6-8-18(16-32)25(33)29-15-17-7-4-5-9-20(17)27;3-2(4,5)1(6)7/h4-5,7,9-11,13-14,18H,6,8,12,15-16H2,1-3H3,(H,29,33)(H,28,30,31);(H,6,7)/t18-;/m0./s1
InChIKeySQQFFFLUUFAILA-FERBBOLQSA-N
XLogP5.07
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.03
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 76510733
(3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 54596951
(3S)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53495177
N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 76511394
(3R)-N-[(2-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069851
N-[(2-chlorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide
CID 134797699
(3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 57326601
(3R)-1-[(2-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 94023181
1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888949
N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide
CID 67479422
N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071409
(3R)-N-[(2-methoxyphenyl)methyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95369281

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 57326994) is (3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4Cl)C3)n2)cc(OC)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SQQFFFLUUFAILA-FERBBOLQSA-N. The full InChI is InChI=1S/C26H30ClN5O4.C2HF3O2/c1-34-21-13-19(14-22(35-2)24(21)36-3)30-26-28-11-10-23(31-26)32-12-6-8-18(16-32)25(33)29-15-17-7-4-5-9-20(17)27;3-2(4,5)1(6)7/h4-5,7,9-11,13-14,18H,6,8,12,15-16H2,1-3H3,(H,29,33)(H,28,30,31);(H,6,7)/t18-;/m0./s1.
What are the key properties of (3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.03 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57326994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).