(3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

C27H30F3N5O5 — CID 54596950

IUPAC(3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C27H30F3N5O5/c1-37-21-13-19(14-22(38-2)24(21)39-3)33-26-31-11-10-23(34-26)35-12-4-5-18(16-35)25(36)32-15-17-6-8-20(9-7-17)40-27(28,29)30/h6-11,13-14,18H,4-5,12,15-16H2,1-3H3,(H,32,36)(H,31,33,34)/t18-/m0/s1
InChIKeyGBYYHFNOPGCXMC-SFHVURJKSA-N
MW561.56 g/mol
LogP4.68
Rot. Bonds10

About (3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 54596950) has the molecular formula C27H30F3N5O5 and a molecular weight of 561.56 g/mol. Its IUPAC name is (3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID54596950
Molecular FormulaC27H30F3N5O5
Molecular Weight561.56 g/mol
Exact Mass561.22
IUPAC Name(3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C27H30F3N5O5/c1-37-21-13-19(14-22(38-2)24(21)39-3)33-26-31-11-10-23(34-26)35-12-4-5-18(16-35)25(36)32-15-17-6-8-20(9-7-17)40-27(28,29)30/h6-11,13-14,18H,4-5,12,15-16H2,1-3H3,(H,32,36)(H,31,33,34)/t18-/m0/s1
InChIKeyGBYYHFNOPGCXMC-SFHVURJKSA-N
XLogP4.68
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (CID 54596950) is (3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)n2)cc(OC)c1OC.
What is the InChIKey of (3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is GBYYHFNOPGCXMC-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30F3N5O5/c1-37-21-13-19(14-22(38-2)24(21)39-3)33-26-31-11-10-23(34-26)35-12-4-5-18(16-35)25(36)32-15-17-6-8-20(9-7-17)40-27(28,29)30/h6-11,13-14,18H,4-5,12,15-16H2,1-3H3,(H,32,36)(H,31,33,34)/t18-/m0/s1.
What are the key properties of (3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 561.56 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 54596950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).