(2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate

C24H22F3N5O5 — CID 66617123

About (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate

(2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate (PubChem CID 66617123) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 g/mol. Its IUPAC name is (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate.

Molecular Properties

• Compound Name: (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate
• PubChem CID: 66617123
• Molecular Formula: C24H22F3N5O5
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.16
• IUPAC Name: (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate
• SMILES: O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)Oc1cnc(=O)[nH]c1
• InChI: InChI=1S/C24H22F3N5O5/c25-24(26,27)18-3-1-2-4-19(18)31-16-7-5-15(6-8-16)11-28-20(33)23(9-10-36-14-23)32-22(35)37-17-12-29-21(34)30-13-17/h1-8,12-13,31H,9-11,14H2,(H,28,33)(H,32,35)(H,29,30,34)/t23-/m0/s1
• InChIKey: LZIRTFOFFXQVNH-QHCPKHFHSA-N
• XLogP: 3.10
• TPSA: 134.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate?

The IUPAC name of (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate (CID 66617123) is (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate.

What is the SMILES notation for (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate?

The canonical SMILES for (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate is O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)Oc1cnc(=O)[nH]c1.

What is the InChIKey of (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate?

The InChIKey is LZIRTFOFFXQVNH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22F3N5O5/c25-24(26,27)18-3-1-2-4-19(18)31-16-7-5-15(6-8-16)11-28-20(33)23(9-10-36-14-23)32-22(35)37-17-12-29-21(34)30-13-17/h1-8,12-13,31H,9-11,14H2,(H,28,33)(H,32,35)(H,29,30,34)/t23-/m0/s1.

What are the key properties of (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate?

(2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate has a molecular weight of 517.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 66617123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).