(6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one

C27H31F3N4O2 — CID 143197940

IUPAC(6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one
SMILESCNc1cc(-c2nc(C(C)C)n(CC[C@@H]3CCCC(=O)O3)c2C2=CC=CCC(C(F)(F)F)=C2)ccn1
InChIInChI=1S/C27H31F3N4O2/c1-17(2)26-33-24(18-11-13-32-22(16-18)31-3)25(19-7-4-5-8-20(15-19)27(28,29)30)34(26)14-12-21-9-6-10-23(35)36-21/h4-5,7,11,13,15-17,21H,6,8-10,12,14H2,1-3H3,(H,31,32)/t21-/m0/s1
InChIKeyMMRVKXWCUJGJBL-NRFANRHFSA-N
MW500.57 g/mol
LogP6.43
Rot. Bonds7

About (6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one

(6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one (PubChem CID 143197940) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is (6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one.

Molecular Properties

Compound Name(6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one
PubChem CID143197940
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Name(6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one
SMILESCNc1cc(-c2nc(C(C)C)n(CC[C@@H]3CCCC(=O)O3)c2C2=CC=CCC(C(F)(F)F)=C2)ccn1
InChIInChI=1S/C27H31F3N4O2/c1-17(2)26-33-24(18-11-13-32-22(16-18)31-3)25(19-7-4-5-8-20(15-19)27(28,29)30)34(26)14-12-21-9-6-10-23(35)36-21/h4-5,7,11,13,15-17,21H,6,8-10,12,14H2,1-3H3,(H,31,32)/t21-/m0/s1
InChIKeyMMRVKXWCUJGJBL-NRFANRHFSA-N
XLogP6.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one?
The IUPAC name of (6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one (CID 143197940) is (6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one.
What is the SMILES notation for (6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one?
The canonical SMILES for (6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one is CNc1cc(-c2nc(C(C)C)n(CC[C@@H]3CCCC(=O)O3)c2C2=CC=CCC(C(F)(F)F)=C2)ccn1.
What is the InChIKey of (6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one?
The InChIKey is MMRVKXWCUJGJBL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-17(2)26-33-24(18-11-13-32-22(16-18)31-3)25(19-7-4-5-8-20(15-19)27(28,29)30)34(26)14-12-21-9-6-10-23(35)36-21/h4-5,7,11,13,15-17,21H,6,8-10,12,14H2,1-3H3,(H,31,32)/t21-/m0/s1.
What are the key properties of (6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one?
(6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one has a molecular weight of 500.57 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]imidazol-1-yl]ethyl]oxan-2-one is sourced from PubChem (CID 143197940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).