(5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C22H27F3N4O3 — CID 52942119

IUPAC(5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2
InChIInChI=1S/C22H27F3N4O3/c23-22(24,25)16-2-1-4-27-18(16)28-15-3-5-29(11-15)20(31)32-17-13-6-12-7-14(17)10-21(8-12,9-13)19(26)30/h1-2,4,12-15,17H,3,5-11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,15-,17?,21?/m0/s1
InChIKeySBCGRJJTBCEEND-RJNMSMGGSA-N
MW452.48 g/mol
LogP3.40
Rot. Bonds4

About (5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 52942119) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID52942119
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name(5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2
InChIInChI=1S/C22H27F3N4O3/c23-22(24,25)16-2-1-4-27-18(16)28-15-3-5-29(11-15)20(31)32-17-13-6-12-7-14(17)10-21(8-12,9-13)19(26)30/h1-2,4,12-15,17H,3,5-11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,15-,17?,21?/m0/s1
InChIKeySBCGRJJTBCEEND-RJNMSMGGSA-N
XLogP3.40
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 52942119) is (5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is NC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2.
What is the InChIKey of (5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is SBCGRJJTBCEEND-RJNMSMGGSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c23-22(24,25)16-2-1-4-27-18(16)28-15-3-5-29(11-15)20(31)32-17-13-6-12-7-14(17)10-21(8-12,9-13)19(26)30/h1-2,4,12-15,17H,3,5-11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,15-,17?,21?/m0/s1.
What are the key properties of (5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 452.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) (3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52942119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).