(2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

C41H45F3N2O2 — CID 99650053

IUPAC(2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESO=C(Cc1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@H]2C1
InChIInChI=1S/C41H45F3N2O2/c42-41(43,44)36-12-10-28(11-13-36)26-46(37(47)19-27-6-2-1-3-7-27)40(15-14-34-20-32-8-4-5-9-33(32)21-35(34)25-40)38(48)45-39-22-29-16-30(23-39)18-31(17-29)24-39/h1-13,29-31,34-35H,14-26H2,(H,45,48)/t29?,30?,31?,34-,35+,39?,40-/m1/s1
InChIKeyXWSTXZFHCZEUFP-IIZHKCFFSA-N
MW654.82 g/mol
LogP8.32
Rot. Bonds7

About (2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

(2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (PubChem CID 99650053) has the molecular formula C41H45F3N2O2 and a molecular weight of 654.82 g/mol. Its IUPAC name is (2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
PubChem CID99650053
Molecular FormulaC41H45F3N2O2
Molecular Weight654.82 g/mol
Exact Mass654.34
IUPAC Name(2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESO=C(Cc1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@H]2C1
InChIInChI=1S/C41H45F3N2O2/c42-41(43,44)36-12-10-28(11-13-36)26-46(37(47)19-27-6-2-1-3-7-27)40(15-14-34-20-32-8-4-5-9-33(32)21-35(34)25-40)38(48)45-39-22-29-16-30(23-39)18-31(17-29)24-39/h1-13,29-31,34-35H,14-26H2,(H,45,48)/t29?,30?,31?,34-,35+,39?,40-/m1/s1
InChIKeyXWSTXZFHCZEUFP-IIZHKCFFSA-N
XLogP8.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The IUPAC name of (2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (CID 99650053) is (2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.
What is the SMILES notation for (2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The canonical SMILES for (2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is O=C(Cc1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@H]2C1.
What is the InChIKey of (2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The InChIKey is XWSTXZFHCZEUFP-IIZHKCFFSA-N. The full InChI is InChI=1S/C41H45F3N2O2/c42-41(43,44)36-12-10-28(11-13-36)26-46(37(47)19-27-6-2-1-3-7-27)40(15-14-34-20-32-8-4-5-9-33(32)21-35(34)25-40)38(48)45-39-22-29-16-30(23-39)18-31(17-29)24-39/h1-13,29-31,34-35H,14-26H2,(H,45,48)/t29?,30?,31?,34-,35+,39?,40-/m1/s1.
What are the key properties of (2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
(2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide has a molecular weight of 654.82 g/mol, XLogP of 8.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is sourced from PubChem (CID 99650053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).