4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid

C21H25F3N4O4 — CID 66884503

IUPAC4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
SMILESO=C(OC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CC[C@@H](Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)15-1-3-25-18(27-15)26-14-2-4-28(10-14)19(31)32-16-12-5-11-6-13(16)9-20(7-11,8-12)17(29)30/h1,3,11-14,16H,2,4-10H2,(H,29,30)(H,25,26,27)/t11?,12?,13?,14-,16?,20?/m1/s1
InChIKeyMANQYEHXRRZHPS-MJTXZUSPSA-N
MW454.45 g/mol
LogP3.40
Rot. Bonds4

About 4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid

4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid (PubChem CID 66884503) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
PubChem CID66884503
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
SMILESO=C(OC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CC[C@@H](Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)15-1-3-25-18(27-15)26-14-2-4-28(10-14)19(31)32-16-12-5-11-6-13(16)9-20(7-11,8-12)17(29)30/h1,3,11-14,16H,2,4-10H2,(H,29,30)(H,25,26,27)/t11?,12?,13?,14-,16?,20?/m1/s1
InChIKeyMANQYEHXRRZHPS-MJTXZUSPSA-N
XLogP3.40
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid (CID 66884503) is 4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid is O=C(OC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CC[C@@H](Nc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
The InChIKey is MANQYEHXRRZHPS-MJTXZUSPSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c22-21(23,24)15-1-3-25-18(27-15)26-14-2-4-28(10-14)19(31)32-16-12-5-11-6-13(16)9-20(7-11,8-12)17(29)30/h1,3,11-14,16H,2,4-10H2,(H,29,30)(H,25,26,27)/t11?,12?,13?,14-,16?,20?/m1/s1.
What are the key properties of 4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid has a molecular weight of 454.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid is sourced from PubChem (CID 66884503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).