1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone

C25H27F3N6O2 — CID 171346356

IUPAC1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone
SMILESCC(=O)N1CCN2c3cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc(C)nc4cc3OC[C@@H]2C1
InChIInChI=1S/C25H27F3N6O2/c1-13(16-6-17(25(26,27)28)8-18(29)7-16)30-24-20-9-22-23(10-21(20)31-14(2)32-24)36-12-19-11-33(15(3)35)4-5-34(19)22/h6-10,13,19H,4-5,11-12,29H2,1-3H3,(H,30,31,32)/t13-,19+/m1/s1
InChIKeyHLRZUCSGYSFJQJ-YJYMSZOUSA-N
MW500.53 g/mol
LogP4.14
Rot. Bonds3

About 1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone

1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone (PubChem CID 171346356) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone.

Molecular Properties

Compound Name1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone
PubChem CID171346356
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone
SMILESCC(=O)N1CCN2c3cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc(C)nc4cc3OC[C@@H]2C1
InChIInChI=1S/C25H27F3N6O2/c1-13(16-6-17(25(26,27)28)8-18(29)7-16)30-24-20-9-22-23(10-21(20)31-14(2)32-24)36-12-19-11-33(15(3)35)4-5-34(19)22/h6-10,13,19H,4-5,11-12,29H2,1-3H3,(H,30,31,32)/t13-,19+/m1/s1
InChIKeyHLRZUCSGYSFJQJ-YJYMSZOUSA-N
XLogP4.14
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone with MolForge

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Related Compounds

(7S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-14-methyl-5-(oxetan-3-yl)-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 175834467
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[[(3S)-oxolan-3-yl]methyl]pyrimido[5,4-g][1,4]benzoxazin-7-one
CID 156548144
(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
CID 167153895
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine
CID 156537225
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone
CID 164550409
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550390
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5,12-dimethyl-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 164562255
(3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 164562231
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
CID 164550500
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387
N-[(3S)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 163365469
[(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-[(3R)-oxolan-3-yl]methanone
CID 171343069

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone?
The IUPAC name of 1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone (CID 171346356) is 1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone.
What is the SMILES notation for 1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone?
The canonical SMILES for 1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone is CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc(C)nc4cc3OC[C@@H]2C1.
What is the InChIKey of 1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone?
The InChIKey is HLRZUCSGYSFJQJ-YJYMSZOUSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-13(16-6-17(25(26,27)28)8-18(29)7-16)30-24-20-9-22-23(10-21(20)31-14(2)32-24)36-12-19-11-33(15(3)35)4-5-34(19)22/h6-10,13,19H,4-5,11-12,29H2,1-3H3,(H,30,31,32)/t13-,19+/m1/s1.
What are the key properties of 1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone?
1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone has a molecular weight of 500.53 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone is sourced from PubChem (CID 171346356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).