1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one

C24H24F6N4O — CID 51853148

IUPAC1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCc1cc(C(F)(F)F)nc2nn3c(c12)N(C(=O)CCc1ccc(C(C)C)cc1)CC[C@H]3C(F)(F)F
InChIInChI=1S/C24H24F6N4O/c1-13(2)16-7-4-15(5-8-16)6-9-19(35)33-11-10-18(24(28,29)30)34-22(33)20-14(3)12-17(23(25,26)27)31-21(20)32-34/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3/t18-/m0/s1
InChIKeyRGFVVNJMWVTJBI-SFHVURJKSA-N
MW498.47 g/mol
LogP6.35
Rot. Bonds4

About 1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one

1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 51853148) has the molecular formula C24H24F6N4O and a molecular weight of 498.47 g/mol. Its IUPAC name is 1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one
PubChem CID51853148
Molecular FormulaC24H24F6N4O
Molecular Weight498.47 g/mol
Exact Mass498.19
IUPAC Name1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCc1cc(C(F)(F)F)nc2nn3c(c12)N(C(=O)CCc1ccc(C(C)C)cc1)CC[C@H]3C(F)(F)F
InChIInChI=1S/C24H24F6N4O/c1-13(2)16-7-4-15(5-8-16)6-9-19(35)33-11-10-18(24(28,29)30)34-22(33)20-14(3)12-17(23(25,26)27)31-21(20)32-34/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3/t18-/m0/s1
InChIKeyRGFVVNJMWVTJBI-SFHVURJKSA-N
XLogP6.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one with MolForge

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Related Compounds

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1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 119469653
2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid
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1-[3-(4-methylphenyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 141148896
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 95283468
N-(3-fluoro-4-methylphenyl)-2-methyl-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propanamide
CID 46054442
tert-butyl N-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-4-yl]carbamate
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methyl 1-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydroindole-5-carboxylate
CID 55775940
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 46489797
2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid
CID 70377931
1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one (CID 51853148) is 1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one is Cc1cc(C(F)(F)F)nc2nn3c(c12)N(C(=O)CCc1ccc(C(C)C)cc1)CC[C@H]3C(F)(F)F.
What is the InChIKey of 1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is RGFVVNJMWVTJBI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24F6N4O/c1-13(2)16-7-4-15(5-8-16)6-9-19(35)33-11-10-18(24(28,29)30)34-22(33)20-14(3)12-17(23(25,26)27)31-21(20)32-34/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 498.47 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 51853148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).