(2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine

C27H33ClFN — CID 98121589

IUPAC(2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine
SMILESC[C@@H](Cc1ccccc1F)N[C@H](C)C12C[C@@H]3C[C@H](CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C27H33ClFN/c1-18(11-22-5-3-4-6-25(22)29)30-19(2)26-13-20-12-21(14-26)16-27(15-20,17-26)23-7-9-24(28)10-8-23/h3-10,18-21,30H,11-17H2,1-2H3/t18-,19+,20-,21-,26?,27?/m0/s1
InChIKeyLJKDSICXYWWLOQ-NVGLLZPESA-N
MW426.02 g/mol
LogP6.93
Rot. Bonds6

About (2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine

(2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine (PubChem CID 98121589) has the molecular formula C27H33ClFN and a molecular weight of 426.02 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine
PubChem CID98121589
Molecular FormulaC27H33ClFN
Molecular Weight426.02 g/mol
Exact Mass425.23
IUPAC Name(2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine
SMILESC[C@@H](Cc1ccccc1F)N[C@H](C)C12C[C@@H]3C[C@H](CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C27H33ClFN/c1-18(11-22-5-3-4-6-25(22)29)30-19(2)26-13-20-12-21(14-26)16-27(15-20,17-26)23-7-9-24(28)10-8-23/h3-10,18-21,30H,11-17H2,1-2H3/t18-,19+,20-,21-,26?,27?/m0/s1
InChIKeyLJKDSICXYWWLOQ-NVGLLZPESA-N
XLogP6.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.02
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine?
The IUPAC name of (2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine (CID 98121589) is (2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine.
What is the SMILES notation for (2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine?
The canonical SMILES for (2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine is C[C@@H](Cc1ccccc1F)N[C@H](C)C12C[C@@H]3C[C@H](CC(c4ccc(Cl)cc4)(C3)C1)C2.
What is the InChIKey of (2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine?
The InChIKey is LJKDSICXYWWLOQ-NVGLLZPESA-N. The full InChI is InChI=1S/C27H33ClFN/c1-18(11-22-5-3-4-6-25(22)29)30-19(2)26-13-20-12-21(14-26)16-27(15-20,17-26)23-7-9-24(28)10-8-23/h3-10,18-21,30H,11-17H2,1-2H3/t18-,19+,20-,21-,26?,27?/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine?
(2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine has a molecular weight of 426.02 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine is sourced from PubChem (CID 98121589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).