[3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate

C25H35ClF3N3O6 — CID 177250957

IUPAC[3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate
SMILESC[C@@H](CC(F)(F)F)NC(=O)OC1CCC(c2cnc(NC(=O)OC(=O)OC(C)(C)CC(C)(C)C)c(Cl)c2)C1
InChIInChI=1S/C25H35ClF3N3O6/c1-14(11-25(27,28)29)31-20(33)36-17-8-7-15(9-17)16-10-18(26)19(30-12-16)32-21(34)37-22(35)38-24(5,6)13-23(2,3)4/h10,12,14-15,17H,7-9,11,13H2,1-6H3,(H,31,33)(H,30,32,34)/t14-,15?,17?/m0/s1
InChIKeyUKBWMHJKAVZONS-UQPPLGOBSA-N
MW566.02 g/mol
LogP7.34
Rot. Bonds7

About [3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate

[3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate (PubChem CID 177250957) has the molecular formula C25H35ClF3N3O6 and a molecular weight of 566.02 g/mol. Its IUPAC name is [3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate.

Molecular Properties

Compound Name[3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate
PubChem CID177250957
Molecular FormulaC25H35ClF3N3O6
Molecular Weight566.02 g/mol
Exact Mass565.22
IUPAC Name[3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate
SMILESC[C@@H](CC(F)(F)F)NC(=O)OC1CCC(c2cnc(NC(=O)OC(=O)OC(C)(C)CC(C)(C)C)c(Cl)c2)C1
InChIInChI=1S/C25H35ClF3N3O6/c1-14(11-25(27,28)29)31-20(33)36-17-8-7-15(9-17)16-10-18(26)19(30-12-16)32-21(34)37-22(35)38-24(5,6)13-23(2,3)4/h10,12,14-15,17H,7-9,11,13H2,1-6H3,(H,31,33)(H,30,32,34)/t14-,15?,17?/m0/s1
InChIKeyUKBWMHJKAVZONS-UQPPLGOBSA-N
XLogP7.34
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.02
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate?
The IUPAC name of [3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate (CID 177250957) is [3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate.
What is the SMILES notation for [3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate?
The canonical SMILES for [3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate is C[C@@H](CC(F)(F)F)NC(=O)OC1CCC(c2cnc(NC(=O)OC(=O)OC(C)(C)CC(C)(C)C)c(Cl)c2)C1.
What is the InChIKey of [3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate?
The InChIKey is UKBWMHJKAVZONS-UQPPLGOBSA-N. The full InChI is InChI=1S/C25H35ClF3N3O6/c1-14(11-25(27,28)29)31-20(33)36-17-8-7-15(9-17)16-10-18(26)19(30-12-16)32-21(34)37-22(35)38-24(5,6)13-23(2,3)4/h10,12,14-15,17H,7-9,11,13H2,1-6H3,(H,31,33)(H,30,32,34)/t14-,15?,17?/m0/s1.
What are the key properties of [3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate?
[3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate has a molecular weight of 566.02 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate is sourced from PubChem (CID 177250957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).