(3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H16F3N5O3 — CID 122089028

IUPAC(3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C13H16F3N5O3/c1-20(2)9-3-4-17-11(18-9)19-12(24)21-5-7(10(22)23)8(6-21)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,22,23)(H,17,18,19,24)/t7-,8-/m1/s1
InChIKeyATFHUAMQJDCMTG-HTQZYQBOSA-N
MW347.30 g/mol
LogP1.27
Rot. Bonds3

About (3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122089028) has the molecular formula C13H16F3N5O3 and a molecular weight of 347.30 g/mol. Its IUPAC name is (3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122089028
Molecular FormulaC13H16F3N5O3
Molecular Weight347.30 g/mol
Exact Mass347.12
IUPAC Name(3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C13H16F3N5O3/c1-20(2)9-3-4-17-11(18-9)19-12(24)21-5-7(10(22)23)8(6-21)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,22,23)(H,17,18,19,24)/t7-,8-/m1/s1
InChIKeyATFHUAMQJDCMTG-HTQZYQBOSA-N
XLogP1.27
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122089028) is (3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CN(C)c1ccnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ATFHUAMQJDCMTG-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H16F3N5O3/c1-20(2)9-3-4-17-11(18-9)19-12(24)21-5-7(10(22)23)8(6-21)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,22,23)(H,17,18,19,24)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 347.30 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[4-(dimethylamino)pyrimidin-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122089028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).