N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C28H27F3N4O3 — CID 139393819

IUPACN-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCN1c2ncc(-c3cc(NC(=O)c4cncc(C(F)(F)F)c4)ccc3C)cc2[C@H]2[C@@H]3COC[C@@H]3[C@H]2C1O
InChIInChI=1S/C28H27F3N4O3/c1-3-35-25-20(23-21-12-38-13-22(21)24(23)27(35)37)7-15(10-33-25)19-8-18(5-4-14(19)2)34-26(36)16-6-17(11-32-9-16)28(29,30)31/h4-11,21-24,27,37H,3,12-13H2,1-2H3,(H,34,36)/t21-,22+,23+,24-,27?/m1/s1
InChIKeyMSVPZBRHNZOBLZ-TXIAQAPMSA-N
MW524.54 g/mol
LogP4.86
Rot. Bonds4

About N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 139393819) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID139393819
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCN1c2ncc(-c3cc(NC(=O)c4cncc(C(F)(F)F)c4)ccc3C)cc2[C@H]2[C@@H]3COC[C@@H]3[C@H]2C1O
InChIInChI=1S/C28H27F3N4O3/c1-3-35-25-20(23-21-12-38-13-22(21)24(23)27(35)37)7-15(10-33-25)19-8-18(5-4-14(19)2)34-26(36)16-6-17(11-32-9-16)28(29,30)31/h4-11,21-24,27,37H,3,12-13H2,1-2H3,(H,34,36)/t21-,22+,23+,24-,27?/m1/s1
InChIKeyMSVPZBRHNZOBLZ-TXIAQAPMSA-N
XLogP4.86
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

N-[3-[(10R,11R,15R)-8-ethyl-9-oxo-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129272030
N-[3-(8-ethyl-9-oxo-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 137361907
N-[3-(6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl)-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129248836
N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129271853
N-[3-(10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271679
N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2R)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 118887152
N-[3-[(4aR,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129272258
N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-(2-fluoropropan-2-yl)pyridine-3-carboxamide
CID 176572429
N-[3-[(4aR,5R)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129272298
N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 130405161
N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide
CID 137361835
6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118195308

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 139393819) is N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is CCN1c2ncc(-c3cc(NC(=O)c4cncc(C(F)(F)F)c4)ccc3C)cc2[C@H]2[C@@H]3COC[C@@H]3[C@H]2C1O.
What is the InChIKey of N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MSVPZBRHNZOBLZ-TXIAQAPMSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-3-35-25-20(23-21-12-38-13-22(21)24(23)27(35)37)7-15(10-33-25)19-8-18(5-4-14(19)2)34-26(36)16-6-17(11-32-9-16)28(29,30)31/h4-11,21-24,27,37H,3,12-13H2,1-2H3,(H,34,36)/t21-,22+,23+,24-,27?/m1/s1.
What are the key properties of N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,10S,11S,15S)-8-ethyl-9-hydroxy-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 139393819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).