propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid

C37H38F6N6O8 — CID 165054300

IUPACpropan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid
SMILESCC(C)OC(=O)[C@@H](Cc1ncccn1)OC(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1.C[C@H](NC(=O)O[C@H](Cc1ncccn1)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O4.C17H16F3N3O4/c1-12(2)29-18(27)16(11-17-24-9-4-10-25-17)30-19(28)26-13(3)14-5-7-15(8-6-14)20(21,22)23;1-10(11-3-5-12(6-4-11)17(18,19)20)23-16(26)27-13(15(24)25)9-14-21-7-2-8-22-14/h4-10,12-13,16H,11H2,1-3H3,(H,26,28);2-8,10,13H,9H2,1H3,(H,23,26)(H,24,25)/t13-,16+;10-,13+/m00/s1
InChIKeyQDTYWGMWMFSCQH-LQWKBPOMSA-N
MW808.73 g/mol
LogP6.82
Rot. Bonds13

About propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid

propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid (PubChem CID 165054300) has the molecular formula C37H38F6N6O8 and a molecular weight of 808.73 g/mol. Its IUPAC name is propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid.

Molecular Properties

Compound Namepropan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid
PubChem CID165054300
Molecular FormulaC37H38F6N6O8
Molecular Weight808.73 g/mol
Exact Mass808.27
IUPAC Namepropan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid
SMILESCC(C)OC(=O)[C@@H](Cc1ncccn1)OC(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1.C[C@H](NC(=O)O[C@H](Cc1ncccn1)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O4.C17H16F3N3O4/c1-12(2)29-18(27)16(11-17-24-9-4-10-25-17)30-19(28)26-13(3)14-5-7-15(8-6-14)20(21,22)23;1-10(11-3-5-12(6-4-11)17(18,19)20)23-16(26)27-13(15(24)25)9-14-21-7-2-8-22-14/h4-10,12-13,16H,11H2,1-3H3,(H,26,28);2-8,10,13H,9H2,1H3,(H,23,26)(H,24,25)/t13-,16+;10-,13+/m00/s1
InChIKeyQDTYWGMWMFSCQH-LQWKBPOMSA-N
XLogP6.82
TPSA191.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.73
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid?
The IUPAC name of propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid (CID 165054300) is propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid.
What is the SMILES notation for propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid?
The canonical SMILES for propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid is CC(C)OC(=O)[C@@H](Cc1ncccn1)OC(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1.C[C@H](NC(=O)O[C@H](Cc1ncccn1)C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid?
The InChIKey is QDTYWGMWMFSCQH-LQWKBPOMSA-N. The full InChI is InChI=1S/C20H22F3N3O4.C17H16F3N3O4/c1-12(2)29-18(27)16(11-17-24-9-4-10-25-17)30-19(28)26-13(3)14-5-7-15(8-6-14)20(21,22)23;1-10(11-3-5-12(6-4-11)17(18,19)20)23-16(26)27-13(15(24)25)9-14-21-7-2-8-22-14/h4-10,12-13,16H,11H2,1-3H3,(H,26,28);2-8,10,13H,9H2,1H3,(H,23,26)(H,24,25)/t13-,16+;10-,13+/m00/s1.
What are the key properties of propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid?
propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid has a molecular weight of 808.73 g/mol, XLogP of 6.82, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(2R)-3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoic acid is sourced from PubChem (CID 165054300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).